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

C36H38N6O5 — CID 163557631

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

N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 163557631) has the molecular formula C36H38N6O5 and a molecular weight of 634.74 g/mol. Its IUPAC name is N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-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-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 163557631
• Molecular Formula: C36H38N6O5
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.29
• IUPAC Name: N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
• SMILES: CC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4C)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C
• InChI: InChI=1S/C36H38N6O5/c1-22-15-29-30(37-19-28-7-5-13-42(28)36(29)46)18-33(22)47-14-6-8-34(44)38-27-17-32(41(4)21-27)35(45)39-26-11-9-24(10-12-26)25-16-31(23(2)43)40(3)20-25/h9-12,15-21,28H,5-8,13-14H2,1-4H3,(H,38,44)(H,39,45)/t28-/m0/s1
• InChIKey: GVUWTCJFGDZXGP-NDEPHWFRSA-N
• XLogP: 5.91
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-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-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide (CID 163557631) is N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-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-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-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-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide is CC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4C)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C.

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

The InChIKey is GVUWTCJFGDZXGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H38N6O5/c1-22-15-29-30(37-19-28-7-5-13-42(28)36(29)46)18-33(22)47-14-6-8-34(44)38-27-17-32(41(4)21-27)35(45)39-26-11-9-24(10-12-26)25-16-31(23(2)43)40(3)20-25/h9-12,15-21,28H,5-8,13-14H2,1-4H3,(H,38,44)(H,39,45)/t28-/m0/s1.

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

N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-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 634.74 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-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 163557631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).