2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

C45H39N7O12 — CID 146626214

About 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (PubChem CID 146626214) has the molecular formula C45H39N7O12 and a molecular weight of 869.84 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 146626214
• Molecular Formula: C45H39N7O12
• Molecular Weight: 869.84 g/mol
• Exact Mass: 869.27
• IUPAC Name: 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• SMILES: C#CCOc1ccc(C(=O)Nc2ccc(C(=O)NC(CC3(C)N=N3)C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C(=O)O)c(O)c5OC)c(O)c4OC)cc3)cc2)cc1
• InChI: InChI=1S/C45H39N7O12/c1-5-22-64-29-16-10-26(11-17-29)39(55)46-27-12-6-25(7-13-27)41(57)50-34(23-45(2)51-52-45)43(59)47-28-14-8-24(9-15-28)40(56)48-32-20-18-30(35(53)37(32)62-3)42(58)49-33-21-19-31(44(60)61)36(54)38(33)63-4/h1,6-21,34,53-54H,22-23H2,2-4H3,(H,46,55)(H,47,59)(H,48,56)(H,49,58)(H,50,57)(H,60,61)
• InChIKey: WKEKXYABRFORHO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 275.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.84
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (CID 146626214) is 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is C#CCOc1ccc(C(=O)Nc2ccc(C(=O)NC(CC3(C)N=N3)C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C(=O)O)c(O)c5OC)c(O)c4OC)cc3)cc2)cc1.

What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is WKEKXYABRFORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N7O12/c1-5-22-64-29-16-10-26(11-17-29)39(55)46-27-12-6-25(7-13-27)41(57)50-34(23-45(2)51-52-45)43(59)47-28-14-8-24(9-15-28)40(56)48-32-20-18-30(35(53)37(32)62-3)42(58)49-33-21-19-31(44(60)61)36(54)38(33)63-4/h1,6-21,34,53-54H,22-23H2,2-4H3,(H,46,55)(H,47,59)(H,48,56)(H,49,58)(H,50,57)(H,60,61).

What are the key properties of 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 869.84 g/mol, XLogP of 5.89, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[3-(3-methyldiazirin-3-yl)-2-[[4-[(4-prop-2-ynoxybenzoyl)amino]benzoyl]amino]propanoyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 146626214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).