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

C23H33N3O3S — CID 39354597

IUPAC(3S)-N-[(2S)-1-(cycloheptylamino)-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)NC1CCCCCC1
InChIInChI=1S/C23H33N3O3S/c1-30-14-13-20(23(29)24-18-9-5-2-3-6-10-18)25-22(28)17-15-21(27)26(16-17)19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20H,2-3,5-6,9-10,13-16H2,1H3,(H,24,29)(H,25,28)/t17-,20-/m0/s1
InChIKeyKAKFTPZZKGXEGG-PXNSSMCTSA-N
MW431.60 g/mol
LogP3.12
Rot. Bonds8

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

(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 39354597) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID39354597
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(3S)-N-[(2S)-1-(cycloheptylamino)-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)NC1CCCCCC1
InChIInChI=1S/C23H33N3O3S/c1-30-14-13-20(23(29)24-18-9-5-2-3-6-10-18)25-22(28)17-15-21(27)26(16-17)19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20H,2-3,5-6,9-10,13-16H2,1H3,(H,24,29)(H,25,28)/t17-,20-/m0/s1
InChIKeyKAKFTPZZKGXEGG-PXNSSMCTSA-N
XLogP3.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39334126
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
(3S)-N-[2-(cyclohexylcarbamoyl)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 992776
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
N-cyclohexyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2850553

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 39354597) is (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(cycloheptylamino)-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)NC1CCCCCC1.
What is the InChIKey of (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is KAKFTPZZKGXEGG-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-30-14-13-20(23(29)24-18-9-5-2-3-6-10-18)25-22(28)17-15-21(27)26(16-17)19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20H,2-3,5-6,9-10,13-16H2,1H3,(H,24,29)(H,25,28)/t17-,20-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 3.12, 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-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 39354597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).