[(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate

C29H42N2O9 — CID 163000686

About [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate

[(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate (PubChem CID 163000686) has the molecular formula C29H42N2O9 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
• PubChem CID: 163000686
• Molecular Formula: C29H42N2O9
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
• SMILES: CCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)[C@H]1OC(=O)CCC
• InChI: InChI=1S/C29H42N2O9/c1-5-7-8-9-10-11-14-21-26(40-23(33)13-6-2)19(4)39-29(37)24(18(3)38-28(21)36)31-27(35)20-15-12-16-22(25(20)34)30-17-32/h12,15-19,21,24,26,34H,5-11,13-14H2,1-4H3,(H,30,32)(H,31,35)/t18-,19?,21-,24+,26+/m0/s1
• InChIKey: ZAPRDHLWWAQCAI-JOJMQVNNSA-N
• XLogP: 4.01
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate?

The IUPAC name of [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate (CID 163000686) is [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate.

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

The canonical SMILES for [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate is CCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)[C@H]1OC(=O)CCC.

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

The InChIKey is ZAPRDHLWWAQCAI-JOJMQVNNSA-N. The full InChI is InChI=1S/C29H42N2O9/c1-5-7-8-9-10-11-14-21-26(40-23(33)13-6-2)19(4)39-29(37)24(18(3)38-28(21)36)31-27(35)20-15-12-16-22(25(20)34)30-17-32/h12,15-19,21,24,26,34H,5-11,13-14H2,1-4H3,(H,30,32)(H,31,35)/t18-,19?,21-,24+,26+/m0/s1.

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

[(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate has a molecular weight of 562.66 g/mol, XLogP of 4.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate is sourced from PubChem (CID 163000686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).