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

C26H38N4O4S — CID 164615043

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

(3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 164615043) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide
• PubChem CID: 164615043
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C26H38N4O4S/c1-19(2)17-30(35(33,34)23-12-10-22(27)11-13-23)18-25(31)24(15-20-7-4-3-5-8-20)29-26(32)21-9-6-14-28-16-21/h3-5,7-8,10-13,19,21,24-25,28,31H,6,9,14-18,27H2,1-2H3,(H,29,32)/t21-,24+,25-/m1/s1
• InChIKey: GFVONONAIXMHFG-IEZKXTBUSA-N
• XLogP: 2.00
• 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	2.00
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 (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide (CID 164615043) is (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is GFVONONAIXMHFG-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-19(2)17-30(35(33,34)23-12-10-22(27)11-13-23)18-25(31)24(15-20-7-4-3-5-8-20)29-26(32)21-9-6-14-28-16-21/h3-5,7-8,10-13,19,21,24-25,28,31H,6,9,14-18,27H2,1-2H3,(H,29,32)/t21-,24+,25-/m1/s1.

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

(3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164615043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).