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

C33H39N3O8S — CID 11987863

IUPAC(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
InChIInChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
InChIKeyBUJKGFQFFGUYEM-YPKYBTACSA-N
MW637.76 g/mol
LogP3.66
Rot. Bonds14

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

(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 11987863) has the molecular formula C33H39N3O8S and a molecular weight of 637.76 g/mol. Its IUPAC name is (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID11987863
Molecular FormulaC33H39N3O8S
Molecular Weight637.76 g/mol
Exact Mass637.25
IUPAC Name(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
InChIInChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1
InChIKeyBUJKGFQFFGUYEM-YPKYBTACSA-N
XLogP3.66
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5s)-3-(3-Acetylphenyl)-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{isobutyl[(4-Methoxyphenyl)sulfonyl]amino}propyl]-2-Oxo-1,3-Oxazolidine-5-Carboxamide
CID 11984567
(5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-methoxy-phenyl)sulfonyl]amino]propyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078201
(5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-methoxy-phenyl)sulfonyl]amino]propyl]-3-(3-fluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078202
(5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-3-(3,4-difluorophenyl)-2-oxo-oxazolidine-5-carboxamide
CID 16078203
(5s)-N-[(1s,2r)-2-Hydroxy-3-[[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino]-1-(Phenylmethyl)propyl]-2-Oxo-3-[3-(Trifluoromethyl)phenyl]-5-Oxazolidinecarboxamide
CID 16078204
(5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-methoxy-phenyl)sulfonyl]amino]propyl]-3-(3-methoxyphenyl)-2-oxooxazolidine-5-carboxamide
CID 16078205
(5S)-3-(4-acetylphenyl)-N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl]-2-oxooxazolidine-5-carboxamide
CID 16078211
(5s)-3-(3-Acetylphenyl)-N-[(1s,2r)-3-[(1,3-Benzodioxol-5-Ylsulfonyl)(2-Methylpropyl)amino]-2-Hydroxy-1-(Phenylmethyl)propyl]-2-Oxo-5-Oxazolidinecarboxamide
CID 16078215
(5S)-3-(4-acetylphenyl)-N-[(1S,2R)-3-[1,3-benzodioxol-5-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-oxo-oxazolidine-5-carboxamide
CID 16078216
(5S)-N-[(1S,2R)-1-benzyl-3-[[(3-fluoro-4-methoxyphenyl)sulfonyl](isobutyl)amino]-2-hydroxypropyl]-3-(3-fluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078217
(5S)-N-[(1S,2R)-1-benzyl-3-[[(3-fluoro-4-methoxyphenyl)sulfonyl](isobutyl)amino]-2-hydroxypropyl]-3-(3,4-difluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078218
5-Oxazolidinecarboxamide, N-[(1S,2R)-2-hydroxy-3-[[(3-fluoro-4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-(3-trifluoromethylphenyl)-, (5S)-
CID 16078219

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 11987863) is (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1.
What is the InChIKey of (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is BUJKGFQFFGUYEM-YPKYBTACSA-N. The full InChI is InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1.
What are the key properties of (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 637.76 g/mol, XLogP of 3.66, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 11987863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).