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

C27H40N4O4S — CID 164618734

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

(3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 164618734) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
• PubChem CID: 164618734
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H40N4O4S/c1-20(2)17-31(36(34,35)24-13-11-23(28)12-14-24)19-26(32)25(16-21-8-5-4-6-9-21)29-27(33)22-10-7-15-30(3)18-22/h4-6,8-9,11-14,20,22,25-26,32H,7,10,15-19,28H2,1-3H3,(H,29,33)/t22-,25+,26-/m1/s1
• InChIKey: SKACOTBQIAXUOJ-ZSQFBXSQSA-N
• XLogP: 2.35
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
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]-1-methylpiperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide (CID 164618734) is (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-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]-1-methylpiperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)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]-1-methylpiperidine-3-carboxamide?

The InChIKey is SKACOTBQIAXUOJ-ZSQFBXSQSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-20(2)17-31(36(34,35)24-13-11-23(28)12-14-24)19-26(32)25(16-21-8-5-4-6-9-21)29-27(33)22-10-7-15-30(3)18-22/h4-6,8-9,11-14,20,22,25-26,32H,7,10,15-19,28H2,1-3H3,(H,29,33)/t22-,25+,26-/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]-1-methylpiperidine-3-carboxamide?

(3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 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]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 164618734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).