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

C41H42N6O6S3 — CID 155517417

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]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C41H42N6O6S3/c1-41(2,56-54-5)23-43-39(50)36-17-25-15-26(12-13-35(25)55-36)45-38(49)32-18-27(22-46(32)3)44-37(48)11-8-14-53-34-20-30-29(19-33(34)52-4)40(51)47-28(21-42-30)16-24-9-6-7-10-31(24)47/h6-7,9-10,12-13,15,17-22,28H,8,11,14,16,23H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-/m0/s1
InChIKeyVMICYGLSXMMLIU-NDEPHWFRSA-N
MW811.02 g/mol
LogP8.11
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]pyrrole-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]pyrrole-2-carboxamide (PubChem CID 155517417) has the molecular formula C41H42N6O6S3 and a molecular weight of 811.02 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]pyrrole-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]pyrrole-2-carboxamide
PubChem CID155517417
Molecular FormulaC41H42N6O6S3
Molecular Weight811.02 g/mol
Exact Mass810.23
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]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C41H42N6O6S3/c1-41(2,56-54-5)23-43-39(50)36-17-25-15-26(12-13-35(25)55-36)45-38(49)32-18-27(22-46(32)3)44-37(48)11-8-14-53-34-20-30-29(19-33(34)52-4)40(51)47-28(21-42-30)16-24-9-6-7-10-31(24)47/h6-7,9-10,12-13,15,17-22,28H,8,11,14,16,23H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-/m0/s1
InChIKeyVMICYGLSXMMLIU-NDEPHWFRSA-N
XLogP8.11
TPSA143.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]pyrrole-2-carboxamide with MolForge

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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]pyrrole-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]pyrrole-2-carboxamide (CID 155517417) 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]pyrrole-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]pyrrole-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]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n(C)c1)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]pyrrole-2-carboxamide?
The InChIKey is VMICYGLSXMMLIU-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H42N6O6S3/c1-41(2,56-54-5)23-43-39(50)36-17-25-15-26(12-13-35(25)55-36)45-38(49)32-18-27(22-46(32)3)44-37(48)11-8-14-53-34-20-30-29(19-33(34)52-4)40(51)47-28(21-42-30)16-24-9-6-7-10-31(24)47/h6-7,9-10,12-13,15,17-22,28H,8,11,14,16,23H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-/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]pyrrole-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]pyrrole-2-carboxamide has a molecular weight of 811.02 g/mol, XLogP of 8.11, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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]pyrrole-2-carboxamide is sourced from PubChem (CID 155517417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).