N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

C50H63N21O10 — CID 170623001

About N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (PubChem CID 170623001) has the molecular formula C50H63N21O10 and a molecular weight of 1118.19 g/mol. Its IUPAC name is N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
• PubChem CID: 170623001
• Molecular Formula: C50H63N21O10
• Molecular Weight: 1118.19 g/mol
• Exact Mass: 1117.51
• IUPAC Name: N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
• SMILES: CN(C)C(=O)c1nc(NC(=O)c2cc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)C6CC(NC(=O)c7nccn7C)=CN6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C50H63N21O10/c1-64(2)50(81)43-62-36(27-71(43)9)63-46(77)33-19-28(22-68(33)6)55-38(73)12-16-54-47(78)41-60-34(25-69(41)7)58-37(72)11-10-14-52-44(75)31-21-30(24-66(31)4)57-49(80)42-61-35(26-70(42)8)59-39(74)13-15-53-45(76)32-20-29(23-67(32)5)56-48(79)40-51-17-18-65(40)3/h17-19,21-27,32H,10-16,20H2,1-9H3,(H,52,75)(H,53,76)(H,54,78)(H,55,73)(H,56,79)(H,57,80)(H,58,72)(H,59,74)(H,63,77)
• InChIKey: LLOQOGJWQFDXEX-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 366.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.19
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (CID 170623001) is N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

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

The canonical SMILES for N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is CN(C)C(=O)c1nc(NC(=O)c2cc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)C6CC(NC(=O)c7nccn7C)=CN6C)cn5C)cn4C)cn3C)cn2C)cn1C.

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

The InChIKey is LLOQOGJWQFDXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N21O10/c1-64(2)50(81)43-62-36(27-71(43)9)63-46(77)33-19-28(22-68(33)6)55-38(73)12-16-54-47(78)41-60-34(25-69(41)7)58-37(72)11-10-14-52-44(75)31-21-30(24-66(31)4)57-49(80)42-61-35(26-70(42)8)59-39(74)13-15-53-45(76)32-20-29(23-67(32)5)56-48(79)40-51-17-18-65(40)3/h17-19,21-27,32H,10-16,20H2,1-9H3,(H,52,75)(H,53,76)(H,54,78)(H,55,73)(H,56,79)(H,57,80)(H,58,72)(H,59,74)(H,63,77).

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

N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide has a molecular weight of 1118.19 g/mol, XLogP of -0.17, 23 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[[2-(dimethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]-2,3-dihydropyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 170623001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).