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-[(4-phenylbenzoyl)amino]butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid

C78H84N22O13 — CID 90670660

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-[(4-phenylbenzoyl)amino]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-[(4-phenylbenzoyl)amino]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 90670660) has the molecular formula C78H84N22O13 and a molecular weight of 1537.67 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-[(4-phenylbenzoyl)amino]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-[(4-phenylbenzoyl)amino]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: 90670660
• Molecular Formula: C78H84N22O13
• Molecular Weight: 1537.67 g/mol
• Exact Mass: 1536.66
• 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-[(4-phenylbenzoyl)amino]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)c5ccc(-c6ccccc6)cc5)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C78H84N22O13/c1-92(27-14-24-80-68(102)49-18-13-19-50(30-49)78(112)113)28-15-25-81-70(104)58-31-52(39-94(58)3)84-72(106)60-33-55(42-96(60)5)87-75(109)63-36-57(44-99(63)8)89-77(111)67-91-64(45-100(67)9)90-65(101)37-51(83-69(103)48-22-20-47(21-23-48)46-16-11-10-12-17-46)38-82-71(105)59-32-53(40-95(59)4)85-73(107)61-34-54(41-97(61)6)86-74(108)62-35-56(43-98(62)7)88-76(110)66-79-26-29-93(66)2/h10-13,16-23,26,29-36,39-45,51H,14-15,24-25,27-28,37-38H2,1-9H3,(H,80,102)(H,81,104)(H,82,105)(H,83,103)(H,84,106)(H,85,107)(H,86,108)(H,87,109)(H,88,110)(H,89,111)(H,90,101)(H,112,113)/t51-/m0/s1
• InChIKey: MVFOHTGSJNAFMJ-XHIZWQFQSA-N
• XLogP: 6.49
• TPSA: 425.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.67
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	12
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 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-[(4-phenylbenzoyl)amino]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-[(4-phenylbenzoyl)amino]butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid (CID 90670660) 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-[(4-phenylbenzoyl)amino]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-[(4-phenylbenzoyl)amino]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-[(4-phenylbenzoyl)amino]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)c5ccc(-c6ccccc6)cc5)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-[(4-phenylbenzoyl)amino]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 MVFOHTGSJNAFMJ-XHIZWQFQSA-N. The full InChI is InChI=1S/C78H84N22O13/c1-92(27-14-24-80-68(102)49-18-13-19-50(30-49)78(112)113)28-15-25-81-70(104)58-31-52(39-94(58)3)84-72(106)60-33-55(42-96(60)5)87-75(109)63-36-57(44-99(63)8)89-77(111)67-91-64(45-100(67)9)90-65(101)37-51(83-69(103)48-22-20-47(21-23-48)46-16-11-10-12-17-46)38-82-71(105)59-32-53(40-95(59)4)85-73(107)61-34-54(41-97(61)6)86-74(108)62-35-56(43-98(62)7)88-76(110)66-79-26-29-93(66)2/h10-13,16-23,26,29-36,39-45,51H,14-15,24-25,27-28,37-38H2,1-9H3,(H,80,102)(H,81,104)(H,82,105)(H,83,103)(H,84,106)(H,85,107)(H,86,108)(H,87,109)(H,88,110)(H,89,111)(H,90,101)(H,112,113)/t51-/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-[(4-phenylbenzoyl)amino]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-[(4-phenylbenzoyl)amino]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 1537.67 g/mol, XLogP of 6.49, 32 rotatable bonds, 12 hydrogen bond donors, and 23 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-[(4-phenylbenzoyl)amino]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 90670660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).