1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide

C55H68N22O12 — CID 170623000

About 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide

1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide (PubChem CID 170623000) has the molecular formula C55H68N22O12 and a molecular weight of 1229.29 g/mol. Its IUPAC name is 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide
• PubChem CID: 170623000
• Molecular Formula: C55H68N22O12
• Molecular Weight: 1229.29 g/mol
• Exact Mass: 1228.54
• IUPAC Name: 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)NCCC(=O)N4CCOCC4)n3)n(C)c2)n1
• InChI: InChI=1S/C55H68N22O12/c1-70-18-17-56-45(70)54(87)62-33-24-36(72(3)27-33)50(83)58-14-11-43(80)65-39-30-76(7)48(67-39)55(88)63-34-25-35(71(2)28-34)49(82)57-13-8-9-41(78)64-38-29-74(5)46(66-38)52(85)59-15-10-42(79)61-32-23-37(73(4)26-32)51(84)69-40-31-75(6)47(68-40)53(86)60-16-12-44(81)77-19-21-89-22-20-77/h17-18,23-31H,8-16,19-22H2,1-7H3,(H,57,82)(H,58,83)(H,59,85)(H,60,86)(H,61,79)(H,62,87)(H,63,88)(H,64,78)(H,65,80)(H,69,84)
• InChIKey: IDLZNURHYQPBEV-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 406.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.29
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide (CID 170623000) is 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide.

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

The canonical SMILES for 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide is Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)NCCC(=O)N4CCOCC4)n3)n(C)c2)n1.

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

The InChIKey is IDLZNURHYQPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N22O12/c1-70-18-17-56-45(70)54(87)62-33-24-36(72(3)27-33)50(83)58-14-11-43(80)65-39-30-76(7)48(67-39)55(88)63-34-25-35(71(2)28-34)49(82)57-13-8-9-41(78)64-38-29-74(5)46(66-38)52(85)59-15-10-42(79)61-32-23-37(73(4)26-32)51(84)69-40-31-75(6)47(68-40)53(86)60-16-12-44(81)77-19-21-89-22-20-77/h17-18,23-31H,8-16,19-22H2,1-7H3,(H,57,82)(H,58,83)(H,59,85)(H,60,86)(H,61,79)(H,62,87)(H,63,88)(H,64,78)(H,65,80)(H,69,84).

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

1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide has a molecular weight of 1229.29 g/mol, XLogP of 0.04, 26 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide is sourced from PubChem (CID 170623000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).