(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide

C24H24ClN3O4S — CID 54587442

IUPAC(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide
SMILESO=C(NCc1ccc(-c2cscn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C24H24ClN3O4S/c25-18-4-1-3-17(11-18)20-5-2-10-28(20)24(32)22(30)21(29)23(31)26-12-15-6-8-16(9-7-15)19-13-33-14-27-19/h1,3-4,6-9,11,13-14,20-22,29-30H,2,5,10,12H2,(H,26,31)/t20?,21-,22-/m1/s1
InChIKeyBPPYDGBKCQJTDJ-HRUVVLKGSA-N
MW485.99 g/mol
LogP3.17
Rot. Bonds7

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide (PubChem CID 54587442) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide
PubChem CID54587442
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide
SMILESO=C(NCc1ccc(-c2cscn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C24H24ClN3O4S/c25-18-4-1-3-17(11-18)20-5-2-10-28(20)24(32)22(30)21(29)23(31)26-12-15-6-8-16(9-7-15)19-13-33-14-27-19/h1,3-4,6-9,11,13-14,20-22,29-30H,2,5,10,12H2,(H,26,31)/t20?,21-,22-/m1/s1
InChIKeyBPPYDGBKCQJTDJ-HRUVVLKGSA-N
XLogP3.17
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide?
The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide (CID 54587442) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide?
The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide is O=C(NCc1ccc(-c2cscn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide?
The InChIKey is BPPYDGBKCQJTDJ-HRUVVLKGSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c25-18-4-1-3-17(11-18)20-5-2-10-28(20)24(32)22(30)21(29)23(31)26-12-15-6-8-16(9-7-15)19-13-33-14-27-19/h1,3-4,6-9,11,13-14,20-22,29-30H,2,5,10,12H2,(H,26,31)/t20?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide?
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide has a molecular weight of 485.99 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(1,3-thiazol-4-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 54587442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).