2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide

C21H26N2O7 — CID 139584659

About 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide

2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide (PubChem CID 139584659) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
• PubChem CID: 139584659
• Molecular Formula: C21H26N2O7
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.17
• IUPAC Name: 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
• SMILES: COc1cccc(C(=O)NCCCC[C@@H](CO)NC(=O)c2cccc(O)c2O)c1O
• InChI: InChI=1S/C21H26N2O7/c1-30-17-10-5-8-15(19(17)27)20(28)22-11-3-2-6-13(12-24)23-21(29)14-7-4-9-16(25)18(14)26/h4-5,7-10,13,24-27H,2-3,6,11-12H2,1H3,(H,22,28)(H,23,29)/t13-/m0/s1
• InChIKey: OWDSZEMEKNNHAH-ZDUSSCGKSA-N
• XLogP: 1.50
• TPSA: 148.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide?

The IUPAC name of 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide (CID 139584659) is 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide.

What is the SMILES notation for 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide?

The canonical SMILES for 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide is COc1cccc(C(=O)NCCCC[C@@H](CO)NC(=O)c2cccc(O)c2O)c1O.

What is the InChIKey of 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide?

The InChIKey is OWDSZEMEKNNHAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-30-17-10-5-8-15(19(17)27)20(28)22-11-3-2-6-13(12-24)23-21(29)14-7-4-9-16(25)18(14)26/h4-5,7-10,13,24-27H,2-3,6,11-12H2,1H3,(H,22,28)(H,23,29)/t13-/m0/s1.

What are the key properties of 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide?

2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide has a molecular weight of 418.45 g/mol, XLogP of 1.50, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide is sourced from PubChem (CID 139584659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).