4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid

C44H41N7O14 — CID 90646502

About 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid

4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 90646502) has the molecular formula C44H41N7O14 and a molecular weight of 891.85 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]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 90646502
• Molecular Formula: C44H41N7O14
• Molecular Weight: 891.85 g/mol
• Exact Mass: 891.27
• IUPAC Name: 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(OC)C(N)=O)cc2)c(OC(C)C)c1O
• InChI: InChI=1S/C44H41N7O14/c1-22(2)65-36-32(20-18-30(35(36)52)42(57)48-31-19-11-26(44(59)60)21-33(31)63-3)49-40(55)23-5-14-28(15-6-23)47-43(58)34(37(64-4)38(45)53)50-41(56)24-7-12-27(13-8-24)46-39(54)25-9-16-29(17-10-25)51(61)62/h5-22,34,37,52H,1-4H3,(H2,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H,59,60)
• InChIKey: WMLWGVVLDSEQNF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 316.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.85
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid (CID 90646502) is 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic 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]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(OC)C(N)=O)cc2)c(OC(C)C)c1O.

What is the InChIKey of 4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is WMLWGVVLDSEQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N7O14/c1-22(2)65-36-32(20-18-30(35(36)52)42(57)48-31-19-11-26(44(59)60)21-33(31)63-3)49-40(55)23-5-14-28(15-6-23)47-43(58)34(37(64-4)38(45)53)50-41(56)24-7-12-27(13-8-24)46-39(54)25-9-16-29(17-10-25)51(61)62/h5-22,34,37,52H,1-4H3,(H2,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,55)(H,50,56)(H,59,60).

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]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid?

4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 891.85 g/mol, XLogP of 4.79, 18 rotatable bonds, 8 hydrogen bond donors, and 13 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]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 90646502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).