(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C21H29N3O3S — CID 39334126

IUPAC(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CCCC1
InChIInChI=1S/C21H29N3O3S/c1-28-12-11-18(21(27)22-16-7-5-6-8-16)23-20(26)15-13-19(25)24(14-15)17-9-3-2-4-10-17/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3,(H,22,27)(H,23,26)/t15-,18-/m0/s1
InChIKeyJLWQJQUUJLZXAC-YJBOKZPZSA-N
MW403.55 g/mol
LogP2.34
Rot. Bonds8

About (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 39334126) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID39334126
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CCCC1
InChIInChI=1S/C21H29N3O3S/c1-28-12-11-18(21(27)22-16-7-5-6-8-16)23-20(26)15-13-19(25)24(14-15)17-9-3-2-4-10-17/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3,(H,22,27)(H,23,26)/t15-,18-/m0/s1
InChIKeyJLWQJQUUJLZXAC-YJBOKZPZSA-N
XLogP2.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39354597
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 74662380
(3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39348185
(3S)-N-[(2S)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39350752
(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39315291
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 91639880
(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 100907003
(3S)-N-[(2S)-1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39312213
(3R)-5-oxo-N-pentan-3-yl-1-phenylpyrrolidine-3-carboxamide
CID 7438121
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
(3S)-N-(4-tert-butylcyclohexyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 801400
(3R)-N-(4-tert-butylcyclohexyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 801402

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 39334126) is (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is CSCC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CCCC1.
What is the InChIKey of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is JLWQJQUUJLZXAC-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-28-12-11-18(21(27)22-16-7-5-6-8-16)23-20(26)15-13-19(25)24(14-15)17-9-3-2-4-10-17/h2-4,9-10,15-16,18H,5-8,11-14H2,1H3,(H,22,27)(H,23,26)/t15-,18-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 39334126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).