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

C36H40N6O7 — CID 153489245

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

N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 153489245) has the molecular formula C36H40N6O7 and a molecular weight of 668.75 g/mol. Its IUPAC name is N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 153489245
• Molecular Formula: C36H40N6O7
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.30
• IUPAC Name: N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
• SMILES: CCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCC4C=N5)cn3C)ccc2o1
• InChI: InChI=1S/C36H40N6O7/c1-5-41(6-2)36(46)32-16-22-15-23(11-12-29(22)49-32)39-34(44)28-17-24(21-40(28)3)38-33(43)10-8-14-48-31-19-27-26(18-30(31)47-4)35(45)42-13-7-9-25(42)20-37-27/h11-12,15-21,25H,5-10,13-14H2,1-4H3,(H,38,43)(H,39,44)
• InChIKey: FKHPILWGNCFRQD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide (CID 153489245) is N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide is CCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCC4C=N5)cn3C)ccc2o1.

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

The InChIKey is FKHPILWGNCFRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O7/c1-5-41(6-2)36(46)32-16-22-15-23(11-12-29(22)49-32)39-34(44)28-17-24(21-40(28)3)38-33(43)10-8-14-48-31-19-27-26(18-30(31)47-4)35(45)42-13-7-9-25(42)20-37-27/h11-12,15-21,25H,5-10,13-14H2,1-4H3,(H,38,43)(H,39,44).

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

N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 668.75 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 153489245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).