[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate

C58H74N6O14 — CID 123921955

About [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 123921955) has the molecular formula C58H74N6O14 and a molecular weight of 1079.26 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123921955
• Molecular Formula: C58H74N6O14
• Molecular Weight: 1079.26 g/mol
• Exact Mass: 1078.53
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)C(=O)C1CN(c2ccccc2)C(=O)O1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)C(=O)C1CN(c2ccccc2)C(=O)O1
• InChI: InChI=1S/2C29H37N3O7/c2*1-20(2)16-31(27(34)26-18-32(29(36)39-26)22-11-7-4-8-12-22)17-25(33)24(15-21-9-5-3-6-10-21)30-28(35)38-23-13-14-37-19-23/h2*3-12,20,23-26,33H,13-19H2,1-2H3,(H,30,35)/t2*23-,24-,25+,26?/m00/s1
• InChIKey: FICPWYBZHWCEOI-NXQNTFJLSA-N
• XLogP: 5.97
• TPSA: 235.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.26
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate (CID 123921955) is [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)C(=O)C1CN(c2ccccc2)C(=O)O1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)C(=O)C1CN(c2ccccc2)C(=O)O1.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is FICPWYBZHWCEOI-NXQNTFJLSA-N. The full InChI is InChI=1S/2C29H37N3O7/c2*1-20(2)16-31(27(34)26-18-32(29(36)39-26)22-11-7-4-8-12-22)17-25(33)24(15-21-9-5-3-6-10-21)30-28(35)38-23-13-14-37-19-23/h2*3-12,20,23-26,33H,13-19H2,1-2H3,(H,30,35)/t2*23-,24-,25+,26?/m00/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 1079.26 g/mol, XLogP of 5.97, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123921955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).