N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

C48H59N19O9 — CID 11400491

About N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (PubChem CID 11400491) has the molecular formula C48H59N19O9 and a molecular weight of 1046.12 g/mol. Its IUPAC name is N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
• PubChem CID: 11400491
• Molecular Formula: C48H59N19O9
• Molecular Weight: 1046.12 g/mol
• Exact Mass: 1045.47
• IUPAC Name: N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
• SMILES: C#CC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nccn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c3)n(C)c2)n1
• InChI: InChI=1S/C48H59N19O9/c1-10-37(68)56-31(12-15-51-43(71)33-21-29(24-64(33)6)54-48(76)41-58-36(27-67(41)9)60-46(74)39-50-17-19-62(39)4)42(70)59-35-26-66(8)40(57-35)47(75)55-30-22-34(65(7)25-30)45(73)53-28-20-32(63(5)23-28)44(72)52-16-13-38(69)49-14-11-18-61(2)3/h1,17,19-27,31H,11-16,18H2,2-9H3,(H,49,69)(H,51,71)(H,52,72)(H,53,73)(H,54,76)(H,55,75)(H,56,68)(H,59,70)(H,60,74)/t31-/m1/s1
• InChIKey: LAEDKQUQUTXCHW-WJOKGBTCSA-N
• XLogP: -0.02
• TPSA: 333.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.12
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The IUPAC name of N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (CID 11400491) is N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The canonical SMILES for N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is C#CC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nccn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c3)n(C)c2)n1.

What is the InChIKey of N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The InChIKey is LAEDKQUQUTXCHW-WJOKGBTCSA-N. The full InChI is InChI=1S/C48H59N19O9/c1-10-37(68)56-31(12-15-51-43(71)33-21-29(24-64(33)6)54-48(76)41-58-36(27-67(41)9)60-46(74)39-50-17-19-62(39)4)42(70)59-35-26-66(8)40(57-35)47(75)55-30-22-34(65(7)25-30)45(73)53-28-20-32(63(5)23-28)44(72)52-16-13-38(69)49-14-11-18-61(2)3/h1,17,19-27,31H,11-16,18H2,2-9H3,(H,49,69)(H,51,71)(H,52,72)(H,53,73)(H,54,76)(H,55,75)(H,56,68)(H,59,70)(H,60,74)/t31-/m1/s1.

What are the key properties of N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide has a molecular weight of 1046.12 g/mol, XLogP of -0.02, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is sourced from PubChem (CID 11400491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).