145157750
  -OEChem-08092309332D

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M  END
> <PUBCHEM_COMPOUND_CID>
145157750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
37

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYywIPABgCIAiVSUACCAAAhAgAIiIGIbMgLdj7A0bGXcAhm9iHa2YeQ0CMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(1S)-2-[4-(hydroxymethyl)anilino]-1-methyl-2-oxo-ethyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-(2,5-dioxo-1-pyrrolyl)-1-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-<I>N</I>-[(2<I>S</I>)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-keto-1-methyl-2-(4-methylolanilino)ethyl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-maleimidopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H65N5O15/c1-31(2)39(41(53)43-32(3)40(52)44-34-6-4-33(30-47)5-7-34)45-36(49)11-14-54-16-18-56-20-22-58-24-26-60-28-29-61-27-25-59-23-21-57-19-17-55-15-12-42-35(48)10-13-46-37(50)8-9-38(46)51/h4-9,31-32,39,47H,10-30H2,1-3H3,(H,42,48)(H,43,53)(H,44,52)(H,45,49)/t32-,39-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YJYDWLGCCNOUSJ-GSSDHLSPSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
867.44771638

> <PUBCHEM_MOLECULAR_FORMULA>
C41H65N5O15

> <PUBCHEM_MOLECULAR_WEIGHT>
868.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
248

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
867.44771638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
22  16  5
26  17  6
32  35  8
32  36  8
35  38  8
36  39  8
37  38  8
37  39  8

$$$$
