(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

C29H32N2O4S — CID 15361476

IUPAC(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]([C@H]3CCC(=O)N3[C@H](C)c3ccccc3)O[C@H](c3ccccc3)[C@@H]2C)cc1
InChIInChI=1S/C29H32N2O4S/c1-20-14-16-25(17-15-20)36(33,34)31-22(3)28(24-12-8-5-9-13-24)35-29(31)26-18-19-27(32)30(26)21(2)23-10-6-4-7-11-23/h4-17,21-22,26,28-29H,18-19H2,1-3H3/t21-,22+,26-,28+,29-/m1/s1
InChIKeyKEMYDRODPDMAKF-RHVCPWBCSA-N
MW504.65 g/mol
LogP5.22
Rot. Bonds6

About (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 15361476) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
PubChem CID15361476
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]([C@H]3CCC(=O)N3[C@H](C)c3ccccc3)O[C@H](c3ccccc3)[C@@H]2C)cc1
InChIInChI=1S/C29H32N2O4S/c1-20-14-16-25(17-15-20)36(33,34)31-22(3)28(24-12-8-5-9-13-24)35-29(31)26-18-19-27(32)30(26)21(2)23-10-6-4-7-11-23/h4-17,21-22,26,28-29H,18-19H2,1-3H3/t21-,22+,26-,28+,29-/m1/s1
InChIKeyKEMYDRODPDMAKF-RHVCPWBCSA-N
XLogP5.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(2R)-2-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-2H-furan-5-one
CID 14644397
(4aS,7aS)-6-(4-methylphenyl)sulfonyl-4-[(1S)-1-phenylethyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 118703786
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
CID 7188279
1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane
CID 155931567
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
methyl (2S,3S)-2-amino-3-hydroxy-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]propanoate
CID 10694133
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
CID 177407963
5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one
CID 102438784
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 70190242

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (CID 15361476) is (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2[C@@H]([C@H]3CCC(=O)N3[C@H](C)c3ccccc3)O[C@H](c3ccccc3)[C@@H]2C)cc1.
What is the InChIKey of (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is KEMYDRODPDMAKF-RHVCPWBCSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-20-14-16-25(17-15-20)36(33,34)31-22(3)28(24-12-8-5-9-13-24)35-29(31)26-18-19-27(32)30(26)21(2)23-10-6-4-7-11-23/h4-17,21-22,26,28-29H,18-19H2,1-3H3/t21-,22+,26-,28+,29-/m1/s1.
What are the key properties of (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 504.65 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 15361476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).