(2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid

C25H24N2O6S — CID 162407363

IUPAC(2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid
SMILESCOc1ccccc1[C@@H]1[C@@H](C(=O)O)N(S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H24N2O6S/c1-33-21-15-9-8-14-20(21)23-24(25(29)30)27(34(31,32)19-12-6-3-7-13-19)17-22(28)26(23)16-18-10-4-2-5-11-18/h2-15,23-24H,16-17H2,1H3,(H,29,30)/t23-,24+/m1/s1
InChIKeyCESCXQMDKCDCOF-RPWUZVMVSA-N
MW480.54 g/mol
LogP2.92
Rot. Bonds7

About (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid

(2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 162407363) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID162407363
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name(2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid
SMILESCOc1ccccc1[C@@H]1[C@@H](C(=O)O)N(S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H24N2O6S/c1-33-21-15-9-8-14-20(21)23-24(25(29)30)27(34(31,32)19-12-6-3-7-13-19)17-22(28)26(23)16-18-10-4-2-5-11-18/h2-15,23-24H,16-17H2,1H3,(H,29,30)/t23-,24+/m1/s1
InChIKeyCESCXQMDKCDCOF-RPWUZVMVSA-N
XLogP2.92
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid
CID 134851820
(2R,3S)-2-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 51970481
3-benzyl-2-(2-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidin-4-one
CID 87150981
(2S,3R)-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51982857
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
1-(3-ethylphenyl)sulfonyl-2-(2-methoxyphenyl)piperazine
CID 120763268
1,3-dibenzyl-5-(1,3-dibenzyl-5-carboxy-2-oxoimidazolidine-4-carbonyl)oxycarbonyl-2-oxoimidazolidine-4-carboxylic acid
CID 87775753
1-benzyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110421891
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
3-(4-ethylphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-thiazolidine
CID 3302390

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid (CID 162407363) is (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid is COc1ccccc1[C@@H]1[C@@H](C(=O)O)N(S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is CESCXQMDKCDCOF-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-33-21-15-9-8-14-20(21)23-24(25(29)30)27(34(31,32)19-12-6-3-7-13-19)17-22(28)26(23)16-18-10-4-2-5-11-18/h2-15,23-24H,16-17H2,1H3,(H,29,30)/t23-,24+/m1/s1.
What are the key properties of (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid?
(2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(benzenesulfonyl)-4-benzyl-3-(2-methoxyphenyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 162407363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).