[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H49N3O8S — CID 59061839

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

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59061839) has the molecular formula C33H49N3O8S and a molecular weight of 647.83 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59061839
• Molecular Formula: C33H49N3O8S
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.32
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCCCCCOCC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
• InChI: InChI=1S/C33H49N3O8S/c1-4-5-6-10-18-42-24-32(38)34-27-13-15-29(16-14-27)45(40,41)36(21-25(2)3)22-31(37)30(20-26-11-8-7-9-12-26)35-33(39)44-28-17-19-43-23-28/h7-9,11-16,25,28,30-31,37H,4-6,10,17-24H2,1-3H3,(H,34,38)(H,35,39)/t28-,30-,31+/m0/s1
• InChIKey: WZEYYCAYSIFXJR-LHGWWSMPSA-N
• XLogP: 4.36
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59061839) is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

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

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

The InChIKey is WZEYYCAYSIFXJR-LHGWWSMPSA-N. The full InChI is InChI=1S/C33H49N3O8S/c1-4-5-6-10-18-42-24-32(38)34-27-13-15-29(16-14-27)45(40,41)36(21-25(2)3)22-31(37)30(20-26-11-8-7-9-12-26)35-33(39)44-28-17-19-43-23-28/h7-9,11-16,25,28,30-31,37H,4-6,10,17-24H2,1-3H3,(H,34,38)(H,35,39)/t28-,30-,31+/m0/s1.

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

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 647.83 g/mol, XLogP of 4.36, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59061839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).