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

C24H28N4O4S — CID 122528921

IUPAC(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(C)no1
InChIInChI=1S/C24H28N4O4S/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/h5-9,13,18-20,29H,4,10-12H2,1-3H3,(H,25,30)/t18-,19?,20+/m1/s1
InChIKeyZGOLSNHYXOMXQC-ITIDOPETSA-N
MW468.58 g/mol
LogP3.19
Rot. Bonds7

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

(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122528921) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122528921
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(C)no1
InChIInChI=1S/C24H28N4O4S/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/h5-9,13,18-20,29H,4,10-12H2,1-3H3,(H,25,30)/t18-,19?,20+/m1/s1
InChIKeyZGOLSNHYXOMXQC-ITIDOPETSA-N
XLogP3.19
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122528921) is (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-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-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(C)no1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZGOLSNHYXOMXQC-ITIDOPETSA-N. The full InChI is InChI=1S/C24H28N4O4S/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/h5-9,13,18-20,29H,4,10-12H2,1-3H3,(H,25,30)/t18-,19?,20+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122528921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).