3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide

C27H29N3O2S — CID 42406204

IUPAC3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
SMILESCSc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1
InChIInChI=1S/C27H29N3O2S/c1-33-23-9-7-20(8-10-23)19-27(16-12-25(32)30-27)15-11-24(31)29-26(21-5-3-2-4-6-21)22-13-17-28-18-14-22/h2-10,13-14,17-18,26H,11-12,15-16,19H2,1H3,(H,29,31)(H,30,32)/t26-,27+/m1/s1
InChIKeyGGPYJKWOAAIWTC-SXOMAYOGSA-N
MW459.62 g/mol
LogP4.68
Rot. Bonds9

About 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide

3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide (PubChem CID 42406204) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
PubChem CID42406204
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
SMILESCSc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1
InChIInChI=1S/C27H29N3O2S/c1-33-23-9-7-20(8-10-23)19-27(16-12-25(32)30-27)15-11-24(31)29-26(21-5-3-2-4-6-21)22-13-17-28-18-14-22/h2-10,13-14,17-18,26H,11-12,15-16,19H2,1H3,(H,29,31)(H,30,32)/t26-,27+/m1/s1
InChIKeyGGPYJKWOAAIWTC-SXOMAYOGSA-N
XLogP4.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinolin-6-ylmethyl)propanamide
CID 45240828
N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42499256
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42463618
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 26355431
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
3-[(2R)-2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]propanamide
CID 26354431
N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 42541591
(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 29152960
N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
CID 45208504
N-(2,3-dihydro-1H-inden-2-yl)-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 42501402
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 134021260

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide?
The IUPAC name of 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide (CID 42406204) is 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide?
The canonical SMILES for 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide is CSc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1.
What is the InChIKey of 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide?
The InChIKey is GGPYJKWOAAIWTC-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-33-23-9-7-20(8-10-23)19-27(16-12-25(32)30-27)15-11-24(31)29-26(21-5-3-2-4-6-21)22-13-17-28-18-14-22/h2-10,13-14,17-18,26H,11-12,15-16,19H2,1H3,(H,29,31)(H,30,32)/t26-,27+/m1/s1.
What are the key properties of 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide?
3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide has a molecular weight of 459.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide is sourced from PubChem (CID 42406204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).