methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C30H30N2O3S — CID 23360762

IUPACmethyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CC(CSc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C30H30N2O3S/c1-35-29(33)19-26-18-27(32(30(26)34)17-5-8-22-6-3-2-4-7-22)21-36-28-15-13-25(14-16-28)24-11-9-23(20-31)10-12-24/h2-4,6-7,9-16,26-27H,5,8,17-19,21H2,1H3
InChIKeyXDKDRGPWNPUKHH-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.73
Rot. Bonds10

About methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 23360762) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID23360762
Molecular FormulaC30H30N2O3S
Molecular Weight498.65 g/mol
Exact Mass498.20
IUPAC Namemethyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CC(CSc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C30H30N2O3S/c1-35-29(33)19-26-18-27(32(30(26)34)17-5-8-22-6-3-2-4-7-22)21-36-28-15-13-25(14-16-28)24-11-9-23(20-31)10-12-24/h2-4,6-7,9-16,26-27H,5,8,17-19,21H2,1H3
InChIKeyXDKDRGPWNPUKHH-UHFFFAOYSA-N
XLogP5.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863977
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
CID 57225423
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
methyl 2-[(3S,5S)-5-[[5-[(4-cyanophenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22856559
2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57300144
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863644
methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863652
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466
methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 23360762) is methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)CC1CC(CSc2ccc(-c3ccc(C#N)cc3)cc2)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is XDKDRGPWNPUKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-35-29(33)19-26-18-27(32(30(26)34)17-5-8-22-6-3-2-4-7-22)21-36-28-15-13-25(14-16-28)24-11-9-23(20-31)10-12-24/h2-4,6-7,9-16,26-27H,5,8,17-19,21H2,1H3.
What are the key properties of methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 498.65 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 23360762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).