N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C38H50N16O7 — CID 42636248

About N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 42636248) has the molecular formula C38H50N16O7 and a molecular weight of 842.92 g/mol. Its IUPAC name is N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 42636248
• Molecular Formula: C38H50N16O7
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.40
• IUPAC Name: N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3ccc(NC(=O)c4nc(NC(=O)c5cn(C)cn5)cn4C)n3C)cn2C)cn1C
• InChI: InChI=1S/C38H50N16O7/c1-49(2)16-8-13-39-30(55)11-14-41-36(59)26-17-23(18-51(26)4)43-37(60)32-45-27(20-52(32)5)44-31(56)12-15-40-35(58)25-9-10-29(54(25)7)48-38(61)33-46-28(21-53(33)6)47-34(57)24-19-50(3)22-42-24/h9-10,17-22H,8,11-16H2,1-7H3,(H,39,55)(H,40,58)(H,41,59)(H,43,60)(H,44,56)(H,47,57)(H,48,61)
• InChIKey: ODHQUDITFLVRBT-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 270.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 42636248) is N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3ccc(NC(=O)c4nc(NC(=O)c5cn(C)cn5)cn4C)n3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is ODHQUDITFLVRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N16O7/c1-49(2)16-8-13-39-30(55)11-14-41-36(59)26-17-23(18-51(26)4)43-37(60)32-45-27(20-52(32)5)44-31(56)12-15-40-35(58)25-9-10-29(54(25)7)48-38(61)33-46-28(21-53(33)6)47-34(57)24-19-50(3)22-42-24/h9-10,17-22H,8,11-16H2,1-7H3,(H,39,55)(H,40,58)(H,41,59)(H,43,60)(H,44,56)(H,47,57)(H,48,61).

What are the key properties of N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 842.92 g/mol, XLogP of 0.27, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-5-[[1-methyl-4-[(1-methylimidazole-4-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 42636248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).