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

C31H31N5O4S — CID 118055473

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

4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide (PubChem CID 118055473) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide
• PubChem CID: 118055473
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide
• SMILES: Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sccc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C31H31N5O4S/c1-19-13-24-25(32-17-23-5-3-10-36(23)31(24)39)16-27(19)40-11-4-6-29(37)33-22-15-26(35(2)18-22)30(38)34-21-7-8-28-20(14-21)9-12-41-28/h7-9,12-18,23H,3-6,10-11H2,1-2H3,(H,33,37)(H,34,38)/t23-/m0/s1
• InChIKey: STXGVCKKDINHBZ-QHCPKHFHSA-N
• XLogP: 5.92
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide (CID 118055473) is 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide is Cc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sccc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide?

The InChIKey is STXGVCKKDINHBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-19-13-24-25(32-17-23-5-3-10-36(23)31(24)39)16-27(19)40-11-4-6-29(37)33-22-15-26(35(2)18-22)30(38)34-21-7-8-28-20(14-21)9-12-41-28/h7-9,12-18,23H,3-6,10-11H2,1-2H3,(H,33,37)(H,34,38)/t23-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide?

4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 118055473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).