71135741
  -OEChem-08092309032D

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M  END
> <PUBCHEM_COMPOUND_CID>
71135741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyAIPABgCIAiFSEAACAAAgAAAIiIGIAIgKcDaAkTGVYAAmtgCYiAecmMKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-benzyl-2-(3-hydroxypropylamino)-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-(dimethylamino)-3-methylbutanoyl]amino]-<I>N</I>-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(2<I>S</I>)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-<I>N</I>,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(2S)-1-oxidanylidene-1-(3-oxidanylpropylamino)-3-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-benzyl-2-(3-hydroxypropylamino)-2-keto-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H74N6O8/c1-13-29(6)38(48(10)43(55)36(27(2)3)46-42(54)37(28(4)5)47(8)9)34(56-11)26-35(51)49-23-17-21-33(49)39(57-12)30(7)40(52)45-32(41(53)44-22-18-24-50)25-31-19-15-14-16-20-31/h14-16,19-20,27-30,32-34,36-39,50H,13,17-18,21-26H2,1-12H3,(H,44,53)(H,45,52)(H,46,54)/t29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHXOHGJMQNOIIO-LMPBRMKVSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
802.55681334

> <PUBCHEM_MOLECULAR_FORMULA>
C43H74N6O8

> <PUBCHEM_MOLECULAR_WEIGHT>
803.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCO)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)NCCCO)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
802.55681334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
21  10  5
36  11  6
31  12  6
41  13  5
15  58  6
23  2  5
20  26  5
25  29  6
45  51  8
45  52  8
51  54  8
52  55  8
54  56  8
55  56  8

$$$$
