4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide

C40H41N7O6S3 — CID 155429512

IUPAC4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C40H41N7O6S3/c1-40(2,56-54-5)22-42-37(49)33-17-24-15-25(12-13-32(24)55-33)43-38(50)36-45-34(21-46(36)3)44-35(48)11-8-14-53-31-19-28-27(18-30(31)52-4)39(51)47-26(20-41-28)16-23-9-6-7-10-29(23)47/h6-7,9-10,12-13,15,17-21,26H,8,11,14,16,22H2,1-5H3,(H,42,49)(H,43,50)(H,44,48)/t26-/m0/s1
InChIKeyYDAOFQBPUHTSEY-SANMLTNESA-N
MW812.01 g/mol
LogP7.50
Rot. Bonds14

About 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide (PubChem CID 155429512) has the molecular formula C40H41N7O6S3 and a molecular weight of 812.01 g/mol. Its IUPAC name is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide
PubChem CID155429512
Molecular FormulaC40H41N7O6S3
Molecular Weight812.01 g/mol
Exact Mass811.23
IUPAC Name4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C40H41N7O6S3/c1-40(2,56-54-5)22-42-37(49)33-17-24-15-25(12-13-32(24)55-33)43-38(50)36-45-34(21-46(36)3)44-35(48)11-8-14-53-31-19-28-27(18-30(31)52-4)39(51)47-26(20-41-28)16-23-9-6-7-10-29(23)47/h6-7,9-10,12-13,15,17-21,26H,8,11,14,16,22H2,1-5H3,(H,42,49)(H,43,50)(H,44,48)/t26-/m0/s1
InChIKeyYDAOFQBPUHTSEY-SANMLTNESA-N
XLogP7.50
TPSA156.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.01
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide with MolForge

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Related Compounds

methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 142617052
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate
CID 153017993
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide
CID 155429412
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-1-methylimidazole-2-carboxamide
CID 155429461
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-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429503
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]propanoate
CID 155429538
methyl 3-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 155429674
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide
CID 155517417
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-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide
CID 155524068
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
(11aS)-7-methoxy-8-4-[2-(2-thienyl)-1H-benzo[d]imidazol-1-yl]butoxy-2,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
CID 44226901
methyl 5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 72202685

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide?
The IUPAC name of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide (CID 155429512) is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide?
The canonical SMILES for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide?
The InChIKey is YDAOFQBPUHTSEY-SANMLTNESA-N. The full InChI is InChI=1S/C40H41N7O6S3/c1-40(2,56-54-5)22-42-37(49)33-17-24-15-25(12-13-32(24)55-33)43-38(50)36-45-34(21-46(36)3)44-35(48)11-8-14-53-31-19-28-27(18-30(31)52-4)39(51)47-26(20-41-28)16-23-9-6-7-10-29(23)47/h6-7,9-10,12-13,15,17-21,26H,8,11,14,16,22H2,1-5H3,(H,42,49)(H,43,50)(H,44,48)/t26-/m0/s1.
What are the key properties of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide?
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide has a molecular weight of 812.01 g/mol, XLogP of 7.50, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155429512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).