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

C26H38N4O5S — CID 134815336

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

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815336) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 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]amino]acetamide.

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]amino]acetamide
• PubChem CID: 134815336
• Molecular Formula: C26H38N4O5S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C26H38N4O5S/c1-19(2)16-30(36(33,34)23-10-8-21(27)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)29-26(32)15-28-22-12-13-35-18-22/h3-11,19,22,24-25,28,31H,12-18,27H2,1-2H3,(H,29,32)/t22-,24-,25+/m0/s1
• InChIKey: RJZYWNMGEDTFNH-ZKMPZPQNSA-N
• XLogP: 1.38
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
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]amino]acetamide?

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]amino]acetamide (CID 134815336) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide.

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]amino]acetamide?

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]amino]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[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]amino]acetamide?

The InChIKey is RJZYWNMGEDTFNH-ZKMPZPQNSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-19(2)16-30(36(33,34)23-10-8-21(27)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)29-26(32)15-28-22-12-13-35-18-22/h3-11,19,22,24-25,28,31H,12-18,27H2,1-2H3,(H,29,32)/t22-,24-,25+/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]amino]acetamide?

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 518.68 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 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]amino]acetamide is sourced from PubChem (CID 134815336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).