6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid

C29H42N2O9 — CID 10437835

About 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid

6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid (PubChem CID 10437835) has the molecular formula C29H42N2O9 and a molecular weight of 562.66 g/mol. Its IUPAC name is 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid
• PubChem CID: 10437835
• Molecular Formula: C29H42N2O9
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid
• SMILES: CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1CCCCCC(=O)O
• InChI: InChI=1S/C29H42N2O9/c1-4-5-6-8-13-21-20(12-9-7-10-16-24(33)34)18(2)39-29(38)25(19(3)40-28(21)37)31-27(36)22-14-11-15-23(26(22)35)30-17-32/h11,14-15,17-21,25,35H,4-10,12-13,16H2,1-3H3,(H,30,32)(H,31,36)(H,33,34)
• InChIKey: WHVNQTTYLLSEPW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid?

The IUPAC name of 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid (CID 10437835) is 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid.

What is the SMILES notation for 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid?

The canonical SMILES for 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid is CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1CCCCCC(=O)O.

What is the InChIKey of 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid?

The InChIKey is WHVNQTTYLLSEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O9/c1-4-5-6-8-13-21-20(12-9-7-10-16-24(33)34)18(2)39-29(38)25(19(3)40-28(21)37)31-27(36)22-14-11-15-23(26(22)35)30-17-32/h11,14-15,17-21,25,35H,4-10,12-13,16H2,1-3H3,(H,30,32)(H,31,36)(H,33,34).

What are the key properties of 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid?

6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid has a molecular weight of 562.66 g/mol, XLogP of 4.17, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid is sourced from PubChem (CID 10437835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).