methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate

C29H31NO5S — CID 146786942

IUPACmethyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)[C@@H]1c1ccccc1C
InChIInChI=1S/C29H31NO5S/c1-19-10-14-23(15-11-19)36-29(28(32)35-5)17-26(31)30(27(29)24-9-7-6-8-20(24)2)18-21-12-13-22(33-3)16-25(21)34-4/h6-16,27H,17-18H2,1-5H3/t27-,29?/m1/s1
InChIKeyRVBAWEIDAYQOTH-SCBLGKRXSA-N
MW505.64 g/mol
LogP5.50
Rot. Bonds8

About methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate

methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 146786942) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
PubChem CID146786942
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Namemethyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)[C@@H]1c1ccccc1C
InChIInChI=1S/C29H31NO5S/c1-19-10-14-23(15-11-19)36-29(28(32)35-5)17-26(31)30(27(29)24-9-7-6-8-20(24)2)18-21-12-13-22(33-3)16-25(21)34-4/h6-16,27H,17-18H2,1-5H3/t27-,29?/m1/s1
InChIKeyRVBAWEIDAYQOTH-SCBLGKRXSA-N
XLogP5.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138684861
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 167040600
1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
CID 138684573
(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 24868841
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 164753980
(2R,3R)-N-benzyl-1-[(2-chlorophenyl)methyl]-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
CID 23947525
4-amino-6-[(2,4-dimethoxyphenyl)methyl]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166822210
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate
CID 101433441
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (CID 146786942) is methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)[C@@H]1c1ccccc1C.
What is the InChIKey of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RVBAWEIDAYQOTH-SCBLGKRXSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-19-10-14-23(15-11-19)36-29(28(32)35-5)17-26(31)30(27(29)24-9-7-6-8-20(24)2)18-21-12-13-22(33-3)16-25(21)34-4/h6-16,27H,17-18H2,1-5H3/t27-,29?/m1/s1.
What are the key properties of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 146786942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).