(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

C24H27N3O4S — CID 155026984

IUPAC(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)c2cccc(O)c2C)cc1
InChIInChI=1S/C24H27N3O4S/c1-14-19(4-3-5-21(14)29)24(31)27-12-18(28)10-20(27)23(30)25-11-16-6-8-17(9-7-16)22-15(2)26-13-32-22/h3-9,13,18,20,24,28-29,31H,10-12H2,1-2H3,(H,25,30)/t18-,20+,24?/m1/s1
InChIKeyHJQLCMXFIJYADK-SWTGPKDFSA-N
MW453.56 g/mol
LogP2.88
Rot. Bonds6

About (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

(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 (PubChem CID 155026984) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155026984
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)c2cccc(O)c2C)cc1
InChIInChI=1S/C24H27N3O4S/c1-14-19(4-3-5-21(14)29)24(31)27-12-18(28)10-20(27)23(30)25-11-16-6-8-17(9-7-16)22-15(2)26-13-32-22/h3-9,13,18,20,24,28-29,31H,10-12H2,1-2H3,(H,25,30)/t18-,20+,24?/m1/s1
InChIKeyHJQLCMXFIJYADK-SWTGPKDFSA-N
XLogP2.88
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-hydroxy-1-(3-hydroxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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(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
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(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
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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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
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(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(O)c2cccc(O)c2C)cc1.
What is the InChIKey of (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?
The InChIKey is HJQLCMXFIJYADK-SWTGPKDFSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-14-19(4-3-5-21(14)29)24(31)27-12-18(28)10-20(27)23(30)25-11-16-6-8-17(9-7-16)22-15(2)26-13-32-22/h3-9,13,18,20,24,28-29,31H,10-12H2,1-2H3,(H,25,30)/t18-,20+,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155026984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).