(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C20H24N4O3S2 — CID 39315291

IUPAC(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)Nc1ncc(C)s1
InChIInChI=1S/C20H24N4O3S2/c1-13-11-21-20(29-13)23-19(27)16(8-9-28-2)22-18(26)14-10-17(25)24(12-14)15-6-4-3-5-7-15/h3-7,11,14,16H,8-10,12H2,1-2H3,(H,22,26)(H,21,23,27)/t14-,16+/m1/s1
InChIKeyKXJKXKCWBZANSU-ZBFHGGJFSA-N
MW432.57 g/mol
LogP2.68
Rot. Bonds8

About (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 39315291) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID39315291
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)Nc1ncc(C)s1
InChIInChI=1S/C20H24N4O3S2/c1-13-11-21-20(29-13)23-19(27)16(8-9-28-2)22-18(26)14-10-17(25)24(12-14)15-6-4-3-5-7-15/h3-7,11,14,16H,8-10,12H2,1-2H3,(H,22,26)(H,21,23,27)/t14-,16+/m1/s1
InChIKeyKXJKXKCWBZANSU-ZBFHGGJFSA-N
XLogP2.68
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

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(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
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(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39354597
N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42651549
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
1-(3-bromophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952988
(3R)-5-oxo-N-pentan-3-yl-1-phenylpyrrolidine-3-carboxamide
CID 7438121
(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
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1-(3-chloro-2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-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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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-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)Nc1ncc(C)s1.
What is the InChIKey of (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is KXJKXKCWBZANSU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-13-11-21-20(29-13)23-19(27)16(8-9-28-2)22-18(26)14-10-17(25)24(12-14)15-6-4-3-5-7-15/h3-7,11,14,16H,8-10,12H2,1-2H3,(H,22,26)(H,21,23,27)/t14-,16+/m1/s1.
What are the key properties of (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 39315291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).