(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C22H28ClN3O4 — CID 167097711

IUPAC(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(Cl)cc2C)C(C)C)on1
InChIInChI=1S/C22H28ClN3O4/c1-12(2)20(19-8-14(4)25-30-19)22(29)26-11-17(27)9-18(26)21(28)24-10-15-5-6-16(23)7-13(15)3/h5-8,12,17-18,20,27H,9-11H2,1-4H3,(H,24,28)/t17-,18+,20-/m1/s1
InChIKeyCOXUNJOUNXUYBL-WSTZPKSXSA-N
MW433.94 g/mol
LogP2.96
Rot. Bonds6

About (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 167097711) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID167097711
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(Cl)cc2C)C(C)C)on1
InChIInChI=1S/C22H28ClN3O4/c1-12(2)20(19-8-14(4)25-30-19)22(29)26-11-17(27)9-18(26)21(28)24-10-15-5-6-16(23)7-13(15)3/h5-8,12,17-18,20,27H,9-11H2,1-4H3,(H,24,28)/t17-,18+,20-/m1/s1
InChIKeyCOXUNJOUNXUYBL-WSTZPKSXSA-N
XLogP2.96
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 142573175
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 170386411
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[2-methylsulfanyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 174258662
ethane;4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145262141
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[3-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155583485
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857
(2S,4R)-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167239061
(2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid
CID 170836066
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-piperidin-4-yloxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139579368
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
benzyl (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142572951
(2S,4R)-N-[(1S)-1-(4-bromophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155533526

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 167097711) is (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(Cl)cc2C)C(C)C)on1.
What is the InChIKey of (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is COXUNJOUNXUYBL-WSTZPKSXSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-12(2)20(19-8-14(4)25-30-19)22(29)26-11-17(27)9-18(26)21(28)24-10-15-5-6-16(23)7-13(15)3/h5-8,12,17-18,20,27H,9-11H2,1-4H3,(H,24,28)/t17-,18+,20-/m1/s1.
What are the key properties of (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-chloro-2-methylphenyl)methyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167097711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).