2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide

C28H42N2O7S — CID 5277578

About 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide

2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide (PubChem CID 5277578) has the molecular formula C28H42N2O7S and a molecular weight of 550.72 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide
• PubChem CID: 5277578
• Molecular Formula: C28H42N2O7S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide
• SMILES: CCCCCCC[C@H](NC(=O)c1cccc(O)c1O)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H42N2O7S/c1-5-6-7-8-9-12-24(29-28(34)23-11-10-13-25(31)27(23)33)26(32)19-30(18-20(2)3)38(35,36)22-16-14-21(37-4)15-17-22/h10-11,13-17,20,24,26,31-33H,5-9,12,18-19H2,1-4H3,(H,29,34)/t24-,26+/m0/s1
• InChIKey: DQTCQXLIENZJSL-AZGAKELHSA-N
• XLogP: 4.27
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
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-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide?

The IUPAC name of 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide (CID 5277578) is 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide.

What is the SMILES notation for 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide?

The canonical SMILES for 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide is CCCCCCC[C@H](NC(=O)c1cccc(O)c1O)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide?

The InChIKey is DQTCQXLIENZJSL-AZGAKELHSA-N. The full InChI is InChI=1S/C28H42N2O7S/c1-5-6-7-8-9-12-24(29-28(34)23-11-10-13-25(31)27(23)33)26(32)19-30(18-20(2)3)38(35,36)22-16-14-21(37-4)15-17-22/h10-11,13-17,20,24,26,31-33H,5-9,12,18-19H2,1-4H3,(H,29,34)/t24-,26+/m0/s1.

What are the key properties of 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide?

2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide has a molecular weight of 550.72 g/mol, XLogP of 4.27, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide is sourced from PubChem (CID 5277578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).