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

C26H38N4O4S — CID 164618374

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

(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide (PubChem CID 164618374) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide
• PubChem CID: 164618374
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C26H38N4O4S/c1-19(2)17-30(35(33,34)22-13-11-21(27)12-14-22)18-25(31)24(16-20-8-4-3-5-9-20)29-26(32)23-10-6-7-15-28-23/h3-5,8-9,11-14,19,23-25,28,31H,6-7,10,15-18,27H2,1-2H3,(H,29,32)/t23-,24-,25+/m0/s1
• InChIKey: CSKQSBLOPLAHSK-CCDWMCETSA-N
• XLogP: 2.15
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide (CID 164618374) is (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is CSKQSBLOPLAHSK-CCDWMCETSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-19(2)17-30(35(33,34)22-13-11-21(27)12-14-22)18-25(31)24(16-20-8-4-3-5-9-20)29-26(32)23-10-6-7-15-28-23/h3-5,8-9,11-14,19,23-25,28,31H,6-7,10,15-18,27H2,1-2H3,(H,29,32)/t23-,24-,25+/m0/s1.

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

(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 164618374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).