4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide

C32H42N2O6S — CID 142191805

About 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide

4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide (PubChem CID 142191805) has the molecular formula C32H42N2O6S and a molecular weight of 582.76 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide
• PubChem CID: 142191805
• Molecular Formula: C32H42N2O6S
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.28
• IUPAC Name: 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide
• SMILES: CCCOCC(CCS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
• InChI: InChI=1S/C32H42N2O6S/c1-3-18-40-24-27(17-19-41(37,38)29-15-8-5-9-16-29)32(36)34-30(21-25-11-6-4-7-12-25)31(35)23-33-22-26-13-10-14-28(20-26)39-2/h4-16,20,27,30-31,33,35H,3,17-19,21-24H2,1-2H3,(H,34,36)/t27?,30-,31+/m0/s1
• InChIKey: VLONOLRHLUZGPT-MFWJYYTKSA-N
• XLogP: 3.78
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide?

The IUPAC name of 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide (CID 142191805) is 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide.

What is the SMILES notation for 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide?

The canonical SMILES for 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide is CCCOCC(CCS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.

What is the InChIKey of 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide?

The InChIKey is VLONOLRHLUZGPT-MFWJYYTKSA-N. The full InChI is InChI=1S/C32H42N2O6S/c1-3-18-40-24-27(17-19-41(37,38)29-15-8-5-9-16-29)32(36)34-30(21-25-11-6-4-7-12-25)31(35)23-33-22-26-13-10-14-28(20-26)39-2/h4-16,20,27,30-31,33,35H,3,17-19,21-24H2,1-2H3,(H,34,36)/t27?,30-,31+/m0/s1.

What are the key properties of 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide?

4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide has a molecular weight of 582.76 g/mol, XLogP of 3.78, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-(propoxymethyl)butanamide is sourced from PubChem (CID 142191805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).