(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H30N4O4S — CID 134579464

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](c1cc(C)no1)C(O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C24H30N4O4S/c1-4-19(21-9-14(2)27-32-21)24(31)28-12-18(29)10-20(28)23(30)25-11-16-5-7-17(8-6-16)22-15(3)26-13-33-22/h5-9,13,18-20,24,29,31H,4,10-12H2,1-3H3,(H,25,30)/t18-,19-,20+,24?/m1/s1
InChIKeyMTAJSGWVMQUMBV-GIDAYGSESA-N
MW470.60 g/mol
LogP2.98
Rot. Bonds8

About (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134579464) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134579464
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](c1cc(C)no1)C(O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C24H30N4O4S/c1-4-19(21-9-14(2)27-32-21)24(31)28-12-18(29)10-20(28)23(30)25-11-16-5-7-17(8-6-16)22-15(3)26-13-33-22/h5-9,13,18-20,24,29,31H,4,10-12H2,1-3H3,(H,25,30)/t18-,19-,20+,24?/m1/s1
InChIKeyMTAJSGWVMQUMBV-GIDAYGSESA-N
XLogP2.98
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,4R)-1-[(2S)-2-amino-2-cyclopropyl-1-hydroxyethyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170033680
(4R)-1-[(2S)-2-amino-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166786722
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135179472
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155026984
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167181199
9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid
CID 170205884
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
1-formyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142596813
4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139527831
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134579464) is (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@H](c1cc(C)no1)C(O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MTAJSGWVMQUMBV-GIDAYGSESA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-19(21-9-14(2)27-32-21)24(31)28-12-18(29)10-20(28)23(30)25-11-16-5-7-17(8-6-16)22-15(3)26-13-33-22/h5-9,13,18-20,24,29,31H,4,10-12H2,1-3H3,(H,25,30)/t18-,19-,20+,24?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134579464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).