N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C23H32N2O2S — CID 42463618

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCSc1ccc(C[C@]2(CCC(=O)NCCC3=CCCCC3)CCC(=O)N2)cc1
InChIInChI=1S/C23H32N2O2S/c1-28-20-9-7-19(8-10-20)17-23(15-12-22(27)25-23)14-11-21(26)24-16-13-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-17H2,1H3,(H,24,26)(H,25,27)/t23-/m0/s1
InChIKeyAWJWPLAWZKFWLZ-QHCPKHFHSA-N
MW400.59 g/mol
LogP4.39
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42463618) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID42463618
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCSc1ccc(C[C@]2(CCC(=O)NCCC3=CCCCC3)CCC(=O)N2)cc1
InChIInChI=1S/C23H32N2O2S/c1-28-20-9-7-19(8-10-20)17-23(15-12-22(27)25-23)14-11-21(26)24-16-13-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-17H2,1H3,(H,24,26)(H,25,27)/t23-/m0/s1
InChIKeyAWJWPLAWZKFWLZ-QHCPKHFHSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 45237272
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42248204
N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
N-[2-(2-fluorophenyl)ethyl]-3-[(2R)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
CID 26403121
3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
CID 42406204
3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 45251218
N-[2-(furan-2-yl)ethyl]-3-[(2R)-2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26397502
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide
CID 45185306
N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 42541591
3-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 109014834

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 42463618) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is CSc1ccc(C[C@]2(CCC(=O)NCCC3=CCCCC3)CCC(=O)N2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is AWJWPLAWZKFWLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-28-20-9-7-19(8-10-20)17-23(15-12-22(27)25-23)14-11-21(26)24-16-13-18-5-3-2-4-6-18/h5,7-10H,2-4,6,11-17H2,1H3,(H,24,26)(H,25,27)/t23-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 400.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42463618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).