4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

C32H28N6O11 — CID 139555061

About 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid

4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 139555061) has the molecular formula C32H28N6O11 and a molecular weight of 672.61 g/mol. Its IUPAC name is 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• PubChem CID: 139555061
• Molecular Formula: C32H28N6O11
• Molecular Weight: 672.61 g/mol
• Exact Mass: 672.18
• IUPAC Name: 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC=O)cc4)cn3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C32H28N6O11/c1-48-27-22(11-8-19(25(27)41)30(44)37-21-12-9-20(32(46)47)26(42)28(21)49-2)38-31(45)23-10-7-18(13-33-23)36-24(40)14-34-29(43)16-3-5-17(6-4-16)35-15-39/h3-13,15,41-42H,14H2,1-2H3,(H,34,43)(H,35,39)(H,36,40)(H,37,44)(H,38,45)(H,46,47)
• InChIKey: RLSIFUNODIBRIF-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 254.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The IUPAC name of 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid (CID 139555061) is 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC=O)cc4)cn3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

The InChIKey is RLSIFUNODIBRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O11/c1-48-27-22(11-8-19(25(27)41)30(44)37-21-12-9-20(32(46)47)26(42)28(21)49-2)38-31(45)23-10-7-18(13-33-23)36-24(40)14-34-29(43)16-3-5-17(6-4-16)35-15-39/h3-13,15,41-42H,14H2,1-2H3,(H,34,43)(H,35,39)(H,36,40)(H,37,44)(H,38,45)(H,46,47).

What are the key properties of 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid?

4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 672.61 g/mol, XLogP of 2.65, 13 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 139555061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).