N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C58H60N18O9 — CID 89226164

About N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 89226164) has the molecular formula C58H60N18O9 and a molecular weight of 1153.23 g/mol. Its IUPAC name is N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 89226164
• Molecular Formula: C58H60N18O9
• Molecular Weight: 1153.23 g/mol
• Exact Mass: 1152.48
• IUPAC Name: N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• SMILES: CC1CN(C(=O)/C=C/c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)C2=CC(=O)c3ccccc3[C@]21C
• InChI: InChI=1S/C58H60N18O9/c1-32-25-76(44-24-43(77)38-12-10-11-13-39(38)58(32,44)2)48(79)15-14-37-20-33(26-70(37)4)61-53(81)41-22-35(28-72(41)6)63-56(84)50-66-45(30-74(50)8)65-47(78)16-17-60-52(80)40-21-34(27-71(40)5)62-54(82)42-23-36(29-73(42)7)64-57(85)51-67-46(31-75(51)9)68-55(83)49-59-18-19-69(49)3/h10-15,18-24,26-32H,16-17,25H2,1-9H3,(H,60,80)(H,61,81)(H,62,82)(H,63,84)(H,64,85)(H,65,78)(H,68,83)/b15-14+/t32?,58-/m1/s1
• InChIKey: GBPSQUAGSPUVDS-OHJUNRLHSA-N
• XLogP: 4.79
• TPSA: 314.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.23
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 89226164) is N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is CC1CN(C(=O)/C=C/c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)C2=CC(=O)c3ccccc3[C@]21C.

What is the InChIKey of N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is GBPSQUAGSPUVDS-OHJUNRLHSA-N. The full InChI is InChI=1S/C58H60N18O9/c1-32-25-76(44-24-43(77)38-12-10-11-13-39(38)58(32,44)2)48(79)15-14-37-20-33(26-70(37)4)61-53(81)41-22-35(28-72(41)6)63-56(84)50-66-45(30-74(50)8)65-47(78)16-17-60-52(80)40-21-34(27-71(40)5)62-54(82)42-23-36(29-73(42)7)64-57(85)51-67-46(31-75(51)9)68-55(83)49-59-18-19-69(49)3/h10-15,18-24,26-32H,16-17,25H2,1-9H3,(H,60,80)(H,61,81)(H,62,82)(H,63,84)(H,64,85)(H,65,78)(H,68,83)/b15-14+/t32?,58-/m1/s1.

What are the key properties of N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1153.23 g/mol, XLogP of 4.79, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(E)-3-[(9bR)-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 89226164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).