67472795
  -OEChem-08092309032D

120121  0     1  0  0  0  0  0999 V2000
    6.3301    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478    4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2089    2.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6126    2.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0499    3.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6952    3.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6551    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9641    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6615    3.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9184    2.3711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2242    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4536    4.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3557    3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3068    3.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8205    1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.4657    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7441    4.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8660   -2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5706    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5080    2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4220    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67472795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDaAkTGVYAAmtgCYiAec2OKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>)-3-[(2<I>S</I>)-1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H67N5O8/c1-13-26(6)35(44(10)39(49)33(24(2)3)42-38(48)34(25(4)5)43(8)9)31(52-11)23-32(46)45-21-17-20-30(45)36(53-12)27(7)37(47)41-29(40(50)51)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,47)(H,42,48)(H,50,51)/t26-,27+,29-,30-,31+,33-,34-,35-,36+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGNCNVVZCUVPOT-FUVGGWJZSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
745.49896411

> <PUBCHEM_MOLECULAR_FORMULA>
C40H67N5O8

> <PUBCHEM_MOLECULAR_WEIGHT>
746.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
745.49896411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
20  10  6
35  11  6
30  12  5
39  13  6
14  54  5
19  25  6
21  2  6
24  28  5
44  49  8
44  50  8
49  51  8
50  52  8
51  53  8
52  53  8

$$$$
