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

C26H32N4O4S — CID 122529042

IUPAC(2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)(C)C)on1
InChIInChI=1S/C26H32N4O4S/c1-15-10-21(34-29-15)23(26(3,4)5)25(33)30-13-19(31)11-20(30)24(32)28-16(2)17-6-8-18(9-7-17)22-12-27-14-35-22/h6-10,12,14,16,19-20,23,31H,11,13H2,1-5H3,(H,28,32)/t16-,19+,20-,23+/m0/s1
InChIKeyUMBWSWLIKCBWJR-YLTWVVNKSA-N
MW496.63 g/mol
LogP4.08
Rot. Bonds6

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

(2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 122529042) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID122529042
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)(C)C)on1
InChIInChI=1S/C26H32N4O4S/c1-15-10-21(34-29-15)23(26(3,4)5)25(33)30-13-19(31)11-20(30)24(32)28-16(2)17-6-8-18(9-7-17)22-12-27-14-35-22/h6-10,12,14,16,19-20,23,31H,11,13H2,1-5H3,(H,28,32)/t16-,19+,20-,23+/m0/s1
InChIKeyUMBWSWLIKCBWJR-YLTWVVNKSA-N
XLogP4.08
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 122529042) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)(C)C)on1.
What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UMBWSWLIKCBWJR-YLTWVVNKSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-15-10-21(34-29-15)23(26(3,4)5)25(33)30-13-19(31)11-20(30)24(32)28-16(2)17-6-8-18(9-7-17)22-12-27-14-35-22/h6-10,12,14,16,19-20,23,31H,11,13H2,1-5H3,(H,28,32)/t16-,19+,20-,23+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).