oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

C32H47N3O6S — CID 58853188

About oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 58853188) has the molecular formula C32H47N3O6S and a molecular weight of 601.81 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• PubChem CID: 58853188
• Molecular Formula: C32H47N3O6S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.32
• IUPAC Name: oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC2CCN(Cc3ccccc3)CC2)NC(=O)OC2CCOC2)cc1
• InChI: InChI=1S/C32H47N3O6S/c1-24(2)20-35(42(38,39)29-11-9-25(3)10-12-29)22-31(36)30(33-32(37)41-28-15-18-40-23-28)19-26-13-16-34(17-14-26)21-27-7-5-4-6-8-27/h4-12,24,26,28,30-31,36H,13-23H2,1-3H3,(H,33,37)/t28?,30-,31+/m0/s1
• InChIKey: LSLLERZUHWAMRF-WTZZRBGHSA-N
• XLogP: 4.19
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The IUPAC name of oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 58853188) is oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The canonical SMILES for oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC2CCN(Cc3ccccc3)CC2)NC(=O)OC2CCOC2)cc1.

What is the InChIKey of oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is LSLLERZUHWAMRF-WTZZRBGHSA-N. The full InChI is InChI=1S/C32H47N3O6S/c1-24(2)20-35(42(38,39)29-11-9-25(3)10-12-29)22-31(36)30(33-32(37)41-28-15-18-40-23-28)19-26-13-16-34(17-14-26)21-27-7-5-4-6-8-27/h4-12,24,26,28,30-31,36H,13-23H2,1-3H3,(H,33,37)/t28?,30-,31+/m0/s1.

What are the key properties of oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 601.81 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[(2S,3R)-1-(1-benzylpiperidin-4-yl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 58853188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).