N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide

C31H39N3O6S — CID 154078142

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 154078142) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide
• PubChem CID: 154078142
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C31H39N3O6S/c1-22(2)19-34(41(37,38)26-14-12-24(32)13-15-26)20-29(35)28(18-23-8-4-3-5-9-23)33-31(36)27-10-6-7-11-30(27)40-25-16-17-39-21-25/h3-15,22,25,28-29,35H,16-21,32H2,1-2H3,(H,33,36)/t25-,28-,29+/m0/s1
• InChIKey: WKAIOVAOSBFUKF-OWPQXHQJSA-N
• XLogP: 3.49
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide?

The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide (CID 154078142) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide.

What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide?

The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide?

The InChIKey is WKAIOVAOSBFUKF-OWPQXHQJSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-22(2)19-34(41(37,38)26-14-12-24(32)13-15-26)20-29(35)28(18-23-8-4-3-5-9-23)33-31(36)27-10-6-7-11-30(27)40-25-16-17-39-21-25/h3-15,22,25,28-29,35H,16-21,32H2,1-2H3,(H,33,36)/t25-,28-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide?

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 581.74 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 154078142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).