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

C27H40N4O5S — CID 164624127

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

[(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 164624127) has the molecular formula C27H40N4O5S and a molecular weight of 532.71 g/mol. Its IUPAC name is [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 164624127
• Molecular Formula: C27H40N4O5S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.27
• IUPAC Name: [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C27H40N4O5S/c1-20(2)17-31(37(34,35)24-12-10-23(28)11-13-24)18-26(32)25(15-21-7-4-3-5-8-21)30-27(33)36-19-22-9-6-14-29-16-22/h3-5,7-8,10-13,20,22,25-26,29,32H,6,9,14-19,28H2,1-2H3,(H,30,33)/t22-,25+,26-/m1/s1
• InChIKey: FACWTLYMDWLMTA-ZSQFBXSQSA-N
• XLogP: 2.61
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	2.61
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 [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 164624127) is [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

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

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

The InChIKey is FACWTLYMDWLMTA-ZSQFBXSQSA-N. The full InChI is InChI=1S/C27H40N4O5S/c1-20(2)17-31(37(34,35)24-12-10-23(28)11-13-24)18-26(32)25(15-21-7-4-3-5-8-21)30-27(33)36-19-22-9-6-14-29-16-22/h3-5,7-8,10-13,20,22,25-26,29,32H,6,9,14-19,28H2,1-2H3,(H,30,33)/t22-,25+,26-/m1/s1.

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

[(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 532.71 g/mol, XLogP of 2.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 164624127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).