2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

C45H38N6O10 — CID 158450084

About 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (PubChem CID 158450084) has the molecular formula C45H38N6O10 and a molecular weight of 822.83 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 158450084
• Molecular Formula: C45H38N6O10
• Molecular Weight: 822.83 g/mol
• Exact Mass: 822.26
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC(=O)c4ccc(C#Cc5ccc(C)cc5)cc4)Cc4cn[nH]n4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C45H38N6O10/c1-25-4-6-26(7-5-25)8-9-27-10-12-28(13-11-27)37(52)23-30(22-32-24-46-51-50-32)43(56)47-31-16-14-29(15-17-31)42(55)48-35-20-18-33(38(53)40(35)60-2)44(57)49-36-21-19-34(45(58)59)39(54)41(36)61-3/h4-7,10-21,24,30,53-54H,22-23H2,1-3H3,(H,47,56)(H,48,55)(H,49,57)(H,58,59)(H,46,50,51)
• InChIKey: LOYOAXDIAZWJSX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 242.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	822.83
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (CID 158450084) is 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC(=O)c4ccc(C#Cc5ccc(C)cc5)cc4)Cc4cn[nH]n4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is LOYOAXDIAZWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N6O10/c1-25-4-6-26(7-5-25)8-9-27-10-12-28(13-11-27)37(52)23-30(22-32-24-46-51-50-32)43(56)47-31-16-14-29(15-17-31)42(55)48-35-20-18-33(38(53)40(35)60-2)44(57)49-36-21-19-34(45(58)59)39(54)41(36)61-3/h4-7,10-21,24,30,53-54H,22-23H2,1-3H3,(H,47,56)(H,48,55)(H,49,57)(H,58,59)(H,46,50,51).

What are the key properties of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 822.83 g/mol, XLogP of 6.21, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[4-[4-[2-(4-methylphenyl)ethynyl]phenyl]-4-oxo-2-(2H-triazol-4-ylmethyl)butanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 158450084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).