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

C22H25N3O3S — CID 39348185

IUPAC(3S)-N-[(2S)-1-anilino-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)Nc1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-29-13-12-19(22(28)23-17-8-4-2-5-9-17)24-21(27)16-14-20(26)25(15-16)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H,23,28)(H,24,27)/t16-,19-/m0/s1
InChIKeyCYPWYNXEXCCZRW-LPHOPBHVSA-N
MW411.53 g/mol
LogP2.92
Rot. Bonds8

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

(3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 39348185) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID39348185
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(3S)-N-[(2S)-1-anilino-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)Nc1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-29-13-12-19(22(28)23-17-8-4-2-5-9-17)24-21(27)16-14-20(26)25(15-16)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H,23,28)(H,24,27)/t16-,19-/m0/s1
InChIKeyCYPWYNXEXCCZRW-LPHOPBHVSA-N
XLogP2.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

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(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
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(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
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(3S)-5-oxo-N-[(2R)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]-1-phenylpyrrolidine-3-carboxamide
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(3R)-5-oxo-N-pentan-3-yl-1-phenylpyrrolidine-3-carboxamide
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N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 39348185) is (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-anilino-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)Nc1ccccc1.
What is the InChIKey of (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is CYPWYNXEXCCZRW-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29-13-12-19(22(28)23-17-8-4-2-5-9-17)24-21(27)16-14-20(26)25(15-16)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3,(H,23,28)(H,24,27)/t16-,19-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.92, 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-anilino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 39348185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).