4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid

C40H33N7O13 — CID 121373739

About 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid

4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid (PubChem CID 121373739) has the molecular formula C40H33N7O13 and a molecular weight of 819.74 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid
• PubChem CID: 121373739
• Molecular Formula: C40H33N7O13
• Molecular Weight: 819.74 g/mol
• Exact Mass: 819.21
• IUPAC Name: 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid
• SMILES: COC(C(N)=O)C(NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3O)cc2O)cc1
• InChI: InChI=1S/C40H33N7O13/c1-60-33(34(41)50)32(46-37(53)21-4-10-25(11-5-21)42-35(51)22-6-14-27(15-7-22)47(58)59)39(55)43-26-12-2-20(3-13-26)36(52)44-28-16-8-23(18-30(28)48)38(54)45-29-17-9-24(40(56)57)19-31(29)49/h2-19,32-33,48-49H,1H3,(H2,41,50)(H,42,51)(H,43,55)(H,44,52)(H,45,54)(H,46,53)(H,56,57)
• InChIKey: PXQWMUJNUUYHCK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 318.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.74
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid (CID 121373739) is 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid is COC(C(N)=O)C(NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3O)cc2O)cc1.

What is the InChIKey of 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid?

The InChIKey is PXQWMUJNUUYHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N7O13/c1-60-33(34(41)50)32(46-37(53)21-4-10-25(11-5-21)42-35(51)22-6-14-27(15-7-22)47(58)59)39(55)43-26-12-2-20(3-13-26)36(52)44-28-16-8-23(18-30(28)48)38(54)45-29-17-9-24(40(56)57)19-31(29)49/h2-19,32-33,48-49H,1H3,(H2,41,50)(H,42,51)(H,43,55)(H,44,52)(H,45,54)(H,46,53)(H,56,57).

What are the key properties of 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid?

4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid has a molecular weight of 819.74 g/mol, XLogP of 3.70, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-hydroxybenzoyl]amino]-3-hydroxybenzoic acid is sourced from PubChem (CID 121373739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).