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

C25H30N4O4S — CID 122529062

IUPAC(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1
InChIInChI=1S/C25H30N4O4S/c1-14(2)23(21-9-15(3)28-33-21)25(32)29-12-19(30)10-20(29)24(31)27-16(4)17-5-7-18(8-6-17)22-11-26-13-34-22/h5-9,11,13-14,16,19-20,23,30H,10,12H2,1-4H3,(H,27,31)/t16-,19+,20-,23?/m0/s1
InChIKeySYERDXXOTODWDD-HTCXSVJXSA-N
MW482.61 g/mol
LogP3.69
Rot. Bonds7

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

(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 122529062) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID122529062
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1
InChIInChI=1S/C25H30N4O4S/c1-14(2)23(21-9-15(3)28-33-21)25(32)29-12-19(30)10-20(29)24(31)27-16(4)17-5-7-18(8-6-17)22-11-26-13-34-22/h5-9,11,13-14,16,19-20,23,30H,10,12H2,1-4H3,(H,27,31)/t16-,19+,20-,23?/m0/s1
InChIKeySYERDXXOTODWDD-HTCXSVJXSA-N
XLogP3.69
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.69
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-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 122529062) is (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SYERDXXOTODWDD-HTCXSVJXSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-14(2)23(21-9-15(3)28-33-21)25(32)29-12-19(30)10-20(29)24(31)27-16(4)17-5-7-18(8-6-17)22-11-26-13-34-22/h5-9,11,13-14,16,19-20,23,30H,10,12H2,1-4H3,(H,27,31)/t16-,19+,20-,23?/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 3.69, 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-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).