(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

C31H36FN3O6S — CID 58358904

IUPAC(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1
InChIInChI=1S/C31H36FN3O6S/c1-21(2)18-34(42(39,40)26-15-9-22(3)10-16-26)19-28(36)27(17-23-7-5-4-6-8-23)33-30(37)29-20-35(31(38)41-29)25-13-11-24(32)12-14-25/h4-16,21,27-29,36H,17-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
InChIKeyYXGAFDCRWGBARR-NHKHRBQYSA-N
MW597.71 g/mol
LogP3.89
Rot. Bonds12

About (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 58358904) has the molecular formula C31H36FN3O6S and a molecular weight of 597.71 g/mol. Its IUPAC name is (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID58358904
Molecular FormulaC31H36FN3O6S
Molecular Weight597.71 g/mol
Exact Mass597.23
IUPAC Name(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1
InChIInChI=1S/C31H36FN3O6S/c1-21(2)18-34(42(39,40)26-15-9-22(3)10-16-26)19-28(36)27(17-23-7-5-4-6-8-23)33-30(37)29-20-35(31(38)41-29)25-13-11-24(32)12-14-25/h4-16,21,27-29,36H,17-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1
InChIKeyYXGAFDCRWGBARR-NHKHRBQYSA-N
XLogP3.89
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 58358904) is (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1.
What is the InChIKey of (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is YXGAFDCRWGBARR-NHKHRBQYSA-N. The full InChI is InChI=1S/C31H36FN3O6S/c1-21(2)18-34(42(39,40)26-15-9-22(3)10-16-26)19-28(36)27(17-23-7-5-4-6-8-23)33-30(37)29-20-35(31(38)41-29)25-13-11-24(32)12-14-25/h4-16,21,27-29,36H,17-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1.
What are the key properties of (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 597.71 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 58358904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).