1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C28H36N6O3S — CID 166771209

IUPAC1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCCN1NC([C@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)=NC1(C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C28H36N6O3S/c1-7-34-28(6,20-10-8-19(9-11-20)25-18(5)29-15-38-25)30-26(31-34)22-13-21(35)14-33(22)27(36)24(16(2)3)23-12-17(4)32-37-23/h8-12,15-16,21-22,24,35H,7,13-14H2,1-6H3,(H,30,31)/t21-,22-,24?,28?/m1/s1
InChIKeyMMMYWQGLZFHJLZ-VCQGBUFKSA-N
MW536.70 g/mol
LogP4.23
Rot. Bonds7

About 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 166771209) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID166771209
Molecular FormulaC28H36N6O3S
Molecular Weight536.70 g/mol
Exact Mass536.26
IUPAC Name1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCCN1NC([C@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)=NC1(C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C28H36N6O3S/c1-7-34-28(6,20-10-8-19(9-11-20)25-18(5)29-15-38-25)30-26(31-34)22-13-21(35)14-33(22)27(36)24(16(2)3)23-12-17(4)32-37-23/h8-12,15-16,21-22,24,35H,7,13-14H2,1-6H3,(H,30,31)/t21-,22-,24?,28?/m1/s1
InChIKeyMMMYWQGLZFHJLZ-VCQGBUFKSA-N
XLogP4.23
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Related Compounds

(4S)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572484
(4R)-2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 159593323
(4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride
CID 162468917
5-[1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
CID 142572522
(2R)-1-[(2S,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 167625663
(2S)-1-[(2S,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 167625662
(2R,4S)-N-[(1R)-2,2-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168727053
1-[2-(3,3-dimethyl-2-phenyl-1H-1,2,4-triazol-5-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 142572721
2-[4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 142572551
2-[(2R,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 166771200
(3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 167380350
methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 156836749

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 166771209) is 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is CCN1NC([C@H]2C[C@@H](O)CN2C(=O)C(c2cc(C)no2)C(C)C)=NC1(C)c1ccc(-c2scnc2C)cc1.
What is the InChIKey of 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is MMMYWQGLZFHJLZ-VCQGBUFKSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-7-34-28(6,20-10-8-19(9-11-20)25-18(5)29-15-38-25)30-26(31-34)22-13-21(35)14-33(22)27(36)24(16(2)3)23-12-17(4)32-37-23/h8-12,15-16,21-22,24,35H,7,13-14H2,1-6H3,(H,30,31)/t21-,22-,24?,28?/m1/s1.
What are the key properties of 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 536.70 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 166771209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).