4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide

C34H36N6O6S — CID 129237105

IUPAC4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H36N6O6S/c1-38(2)34(44)30-14-20-13-21(9-10-29(20)47-30)37-32(42)26-15-22(19-39(26)3)36-31(41)8-6-12-46-28-17-25-24(16-27(28)45-4)33(43)40-11-5-7-23(40)18-35-25/h9-10,13-19,23H,5-8,11-12H2,1-4H3,(H,36,41)(H,37,42)/t23-/m0/s1
InChIKeyCGVKDSMVXCDTJO-QHCPKHFHSA-N
MW656.77 g/mol
LogP5.32
Rot. Bonds10

About 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 129237105) has the molecular formula C34H36N6O6S and a molecular weight of 656.77 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
PubChem CID129237105
Molecular FormulaC34H36N6O6S
Molecular Weight656.77 g/mol
Exact Mass656.24
IUPAC Name4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H36N6O6S/c1-38(2)34(44)30-14-20-13-21(9-10-29(20)47-30)37-32(42)26-15-22(19-39(26)3)36-31(41)8-6-12-46-28-17-25-24(16-27(28)45-4)33(43)40-11-5-7-23(40)18-35-25/h9-10,13-19,23H,5-8,11-12H2,1-4H3,(H,36,41)(H,37,42)/t23-/m0/s1
InChIKeyCGVKDSMVXCDTJO-QHCPKHFHSA-N
XLogP5.32
TPSA134.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide (CID 129237105) is 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is CGVKDSMVXCDTJO-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H36N6O6S/c1-38(2)34(44)30-14-20-13-21(9-10-29(20)47-30)37-32(42)26-15-22(19-39(26)3)36-31(41)8-6-12-46-28-17-25-24(16-27(28)45-4)33(43)40-11-5-7-23(40)18-35-25/h9-10,13-19,23H,5-8,11-12H2,1-4H3,(H,36,41)(H,37,42)/t23-/m0/s1.
What are the key properties of 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?
4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 656.77 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-(dimethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 129237105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).