S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate

C50H54N12O9S — CID 59440158

IUPACS-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)N(C)CCCSC(C)=O)n(C)c5)n(C)c4)n3)n(C)c1)N=CC1Cc3ccccc3N1C2=O
InChIInChI=1S/C50H54N12O9S/c1-29(63)72-17-11-15-57(2)50(69)40-21-33(27-60(40)5)53-46(65)38-20-32(26-59(38)4)54-48(67)45-55-43(28-61(45)6)56-47(66)39-19-31(25-58(39)3)52-44(64)14-10-16-71-42-23-36-35(22-41(42)70-7)49(68)62-34(24-51-36)18-30-12-8-9-13-37(30)62/h8-9,12-13,19-28,34H,10-11,14-18H2,1-7H3,(H,52,64)(H,53,65)(H,54,67)(H,56,66)
InChIKeyQKBKBGYSINMEOQ-UHFFFAOYSA-N
MW999.12 g/mol
LogP6.03
Rot. Bonds18

About S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate

S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate (PubChem CID 59440158) has the molecular formula C50H54N12O9S and a molecular weight of 999.12 g/mol. Its IUPAC name is S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
PubChem CID59440158
Molecular FormulaC50H54N12O9S
Molecular Weight999.12 g/mol
Exact Mass998.39
IUPAC NameS-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)N(C)CCCSC(C)=O)n(C)c5)n(C)c4)n3)n(C)c1)N=CC1Cc3ccccc3N1C2=O
InChIInChI=1S/C50H54N12O9S/c1-29(63)72-17-11-15-57(2)50(69)40-21-33(27-60(40)5)53-46(65)38-20-32(26-59(38)4)54-48(67)45-55-43(28-61(45)6)56-47(66)39-19-31(25-58(39)3)52-44(64)14-10-16-71-42-23-36-35(22-41(42)70-7)49(68)62-34(24-51-36)18-30-12-8-9-13-37(30)62/h8-9,12-13,19-28,34H,10-11,14-18H2,1-7H3,(H,52,64)(H,53,65)(H,54,67)(H,56,66)
InChIKeyQKBKBGYSINMEOQ-UHFFFAOYSA-N
XLogP6.03
TPSA237.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.12
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate with MolForge

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Related Compounds

4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 122502747
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429502
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[5-[[5-[5-(tert-butylamino)indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 170261739
4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429474
N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide
CID 170025466
1-[4-[[4-[[4-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 170259168
CID 160887332
CID 160887332
1-[4-[[4-[[4-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 170261220
4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-[6-(propan-2-ylamino)indazole-1-carbonyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
CID 170261590
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide
CID 170261820

Frequently Asked Questions

What is the IUPAC name of S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate?
The IUPAC name of S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate (CID 59440158) is S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate.
What is the SMILES notation for S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate?
The canonical SMILES for S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)N(C)CCCSC(C)=O)n(C)c5)n(C)c4)n3)n(C)c1)N=CC1Cc3ccccc3N1C2=O.
What is the InChIKey of S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate?
The InChIKey is QKBKBGYSINMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N12O9S/c1-29(63)72-17-11-15-57(2)50(69)40-21-33(27-60(40)5)53-46(65)38-20-32(26-59(38)4)54-48(67)45-55-43(28-61(45)6)56-47(66)39-19-31(25-58(39)3)52-44(64)14-10-16-71-42-23-36-35(22-41(42)70-7)49(68)62-34(24-51-36)18-30-12-8-9-13-37(30)62/h8-9,12-13,19-28,34H,10-11,14-18H2,1-7H3,(H,52,64)(H,53,65)(H,54,67)(H,56,66).
What are the key properties of S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate?
S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate has a molecular weight of 999.12 g/mol, XLogP of 6.03, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate is sourced from PubChem (CID 59440158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).