3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid

C71H79N23O13 — CID 90670659

About 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid

3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid (PubChem CID 90670659) has the molecular formula C71H79N23O13 and a molecular weight of 1462.56 g/mol. Its IUPAC name is 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
• PubChem CID: 90670659
• Molecular Formula: C71H79N23O13
• Molecular Weight: 1462.56 g/mol
• Exact Mass: 1461.62
• IUPAC Name: 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
• SMILES: CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@@H](CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)c5ccccn5)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C71H79N23O13/c1-86(22-13-19-74-61(96)41-15-12-16-42(25-41)71(106)107)23-14-20-75-63(98)51-26-44(34-88(51)3)78-65(100)53-28-47(37-90(53)5)81-68(103)56-31-49(39-93(56)8)83-70(105)60-85-57(40-94(60)9)84-58(95)32-43(77-62(97)50-17-10-11-18-72-50)33-76-64(99)52-27-45(35-89(52)4)79-66(101)54-29-46(36-91(54)6)80-67(102)55-30-48(38-92(55)7)82-69(104)59-73-21-24-87(59)2/h10-12,15-18,21,24-31,34-40,43H,13-14,19-20,22-23,32-33H2,1-9H3,(H,74,96)(H,75,98)(H,76,99)(H,77,97)(H,78,100)(H,79,101)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,95)(H,106,107)/t43-/m0/s1
• InChIKey: NCGRGTQBRNPZID-QLKFWGTOSA-N
• XLogP: 4.22
• TPSA: 438.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid?

The IUPAC name of 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid (CID 90670659) is 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid.

What is the SMILES notation for 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid?

The canonical SMILES for 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid is CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@@H](CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)c5ccccn5)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid?

The InChIKey is NCGRGTQBRNPZID-QLKFWGTOSA-N. The full InChI is InChI=1S/C71H79N23O13/c1-86(22-13-19-74-61(96)41-15-12-16-42(25-41)71(106)107)23-14-20-75-63(98)51-26-44(34-88(51)3)78-65(100)53-28-47(37-90(53)5)81-68(103)56-31-49(39-93(56)8)83-70(105)60-85-57(40-94(60)9)84-58(95)32-43(77-62(97)50-17-10-11-18-72-50)33-76-64(99)52-27-45(35-89(52)4)79-66(101)54-29-46(36-91(54)6)80-67(102)55-30-48(38-92(55)7)82-69(104)59-73-21-24-87(59)2/h10-12,15-18,21,24-31,34-40,43H,13-14,19-20,22-23,32-33H2,1-9H3,(H,74,96)(H,75,98)(H,76,99)(H,77,97)(H,78,100)(H,79,101)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,95)(H,106,107)/t43-/m0/s1.

What are the key properties of 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid?

3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid has a molecular weight of 1462.56 g/mol, XLogP of 4.22, 31 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-(pyridine-2-carbonylamino)butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 90670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).