[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H37N3O7S — CID 22868220

About [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 22868220) has the molecular formula C27H37N3O7S and a molecular weight of 547.67 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 22868220
• Molecular Formula: C27H37N3O7S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.24
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
• InChI: InChI=1S/C27H37N3O7S/c1-19(2)16-30(38(34,35)24-11-9-22(10-12-24)28-20(3)31)17-26(32)25(15-21-7-5-4-6-8-21)29-27(33)37-23-13-14-36-18-23/h4-12,19,23,25-26,32H,13-18H2,1-3H3,(H,28,31)(H,29,33)/t23-,25?,26-/m0/s1
• InChIKey: WCHVAILYYFMOFA-RRLIAEKXSA-N
• XLogP: 2.78
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 22868220) is [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is WCHVAILYYFMOFA-RRLIAEKXSA-N. The full InChI is InChI=1S/C27H37N3O7S/c1-19(2)16-30(38(34,35)24-11-9-22(10-12-24)28-20(3)31)17-26(32)25(15-21-7-5-4-6-8-21)29-27(33)37-23-13-14-36-18-23/h4-12,19,23,25-26,32H,13-18H2,1-3H3,(H,28,31)(H,29,33)/t23-,25?,26-/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 547.67 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22868220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).