methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate

C31H29N3O5S — CID 10721509

IUPACmethyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2)N([S@@](=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H29N3O5S/c1-22-13-19-27(20-14-22)40(38)33-28(24-15-17-26(18-16-24)34(36)37)31(30(35)39-2,21-23-9-5-3-6-10-23)32-29(33)25-11-7-4-8-12-25/h3-20,28-29,32H,21H2,1-2H3/t28-,29+,31-,40+/m1/s1
InChIKeyYRKJPDGAUYXVCR-ZOFUUPLRSA-N
MW555.66 g/mol
LogP5.43
Rot. Bonds8

About methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate

methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate (PubChem CID 10721509) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate
PubChem CID10721509
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Namemethyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2)N([S@@](=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H29N3O5S/c1-22-13-19-27(20-14-22)40(38)33-28(24-15-17-26(18-16-24)34(36)37)31(30(35)39-2,21-23-9-5-3-6-10-23)32-29(33)25-11-7-4-8-12-25/h3-20,28-29,32H,21H2,1-2H3/t28-,29+,31-,40+/m1/s1
InChIKeyYRKJPDGAUYXVCR-ZOFUUPLRSA-N
XLogP5.43
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
methyl 3-benzyl-5-(2-methoxy-4-nitrophenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3969616
(2R,3R)-2-diethoxyphosphoryl-1-(4-methylphenyl)sulfinyl-3-(3-nitrophenyl)aziridine
CID 101014868
(7R)-5-methyl-3-N-(4-methylphenyl)-7-(4-nitrophenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136865084
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3388088
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
CID 71734645
methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 15435251
dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate
CID 139040977
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate (CID 10721509) is methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate is COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2)N([S@@](=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate?
The InChIKey is YRKJPDGAUYXVCR-ZOFUUPLRSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-22-13-19-27(20-14-22)40(38)33-28(24-15-17-26(18-16-24)34(36)37)31(30(35)39-2,21-23-9-5-3-6-10-23)32-29(33)25-11-7-4-8-12-25/h3-20,28-29,32H,21H2,1-2H3/t28-,29+,31-,40+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate?
methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4-benzyl-1-[(S)-(4-methylphenyl)sulfinyl]-5-(4-nitrophenyl)-2-phenylimidazolidine-4-carboxylate is sourced from PubChem (CID 10721509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).