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

C24H28N4O5S — CID 142573002

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1
InChIKeyJHCAFLBHJQDQTN-SLYNCCJLSA-N
MW484.58 g/mol
LogP3.23
Rot. Bonds7

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide (PubChem CID 142573002) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
PubChem CID142573002
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1
InChIKeyJHCAFLBHJQDQTN-SLYNCCJLSA-N
XLogP3.23
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide (CID 142573002) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc(-c3scnc3C)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?
The InChIKey is JHCAFLBHJQDQTN-SLYNCCJLSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142573002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).