(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C25H27N3O4S — CID 46229872

IUPAC(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C25H27N3O4S/c29-22(23(30)25(32)28-13-7-12-20(28)18-10-5-2-6-11-18)24(31)26-15-21-27-19(16-33-21)14-17-8-3-1-4-9-17/h1-6,8-11,16,20,22-23,29-30H,7,12-15H2,(H,26,31)/t20?,22-,23-/m1/s1
InChIKeyIAGWKUXWVBSITQ-JHRSTNGLSA-N
MW465.58 g/mol
LogP2.44
Rot. Bonds8

About (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 46229872) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID46229872
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C25H27N3O4S/c29-22(23(30)25(32)28-13-7-12-20(28)18-10-5-2-6-11-18)24(31)26-15-21-27-19(16-33-21)14-17-8-3-1-4-9-17/h1-6,8-11,16,20,22-23,29-30H,7,12-15H2,(H,26,31)/t20?,22-,23-/m1/s1
InChIKeyIAGWKUXWVBSITQ-JHRSTNGLSA-N
XLogP2.44
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 46229872) is (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(NCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is IAGWKUXWVBSITQ-JHRSTNGLSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-22(23(30)25(32)28-13-7-12-20(28)18-10-5-2-6-11-18)24(31)26-15-21-27-19(16-33-21)14-17-8-3-1-4-9-17/h1-6,8-11,16,20,22-23,29-30H,7,12-15H2,(H,26,31)/t20?,22-,23-/m1/s1.
What are the key properties of (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
(2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 465.58 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 46229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).