2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide

C30H33F3N6O5S — CID 156873314

IUPAC2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide
SMILESCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(Cc3ccc(-c4scnc4C)cc3)CC(F)(F)F)[nH]2)C(C)C)on1
InChIInChI=1S/C30H33F3N6O5S/c1-16(2)25(23-10-24(43-4)37-44-23)29(42)39-13-20(40)9-22(39)27-34-11-21(36-27)28(41)38(14-30(31,32)33)12-18-5-7-19(8-6-18)26-17(3)35-15-45-26/h5-8,10-11,15-16,20,22,25,40H,9,12-14H2,1-4H3,(H,34,36)/t20-,22+,25?/m1/s1
InChIKeyYTSQNILJOGYCRL-BOQQILRGSA-N
MW646.69 g/mol
LogP5.12
Rot. Bonds10

About 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide

2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide (PubChem CID 156873314) has the molecular formula C30H33F3N6O5S and a molecular weight of 646.69 g/mol. Its IUPAC name is 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide
PubChem CID156873314
Molecular FormulaC30H33F3N6O5S
Molecular Weight646.69 g/mol
Exact Mass646.22
IUPAC Name2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide
SMILESCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(Cc3ccc(-c4scnc4C)cc3)CC(F)(F)F)[nH]2)C(C)C)on1
InChIInChI=1S/C30H33F3N6O5S/c1-16(2)25(23-10-24(43-4)37-44-23)29(42)39-13-20(40)9-22(39)27-34-11-21(36-27)28(41)38(14-30(31,32)33)12-18-5-7-19(8-6-18)26-17(3)35-15-45-26/h5-8,10-11,15-16,20,22,25,40H,9,12-14H2,1-4H3,(H,34,36)/t20-,22+,25?/m1/s1
InChIKeyYTSQNILJOGYCRL-BOQQILRGSA-N
XLogP5.12
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide (CID 156873314) is 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide is COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(Cc3ccc(-c4scnc4C)cc3)CC(F)(F)F)[nH]2)C(C)C)on1.
What is the InChIKey of 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide?
The InChIKey is YTSQNILJOGYCRL-BOQQILRGSA-N. The full InChI is InChI=1S/C30H33F3N6O5S/c1-16(2)25(23-10-24(43-4)37-44-23)29(42)39-13-20(40)9-22(39)27-34-11-21(36-27)28(41)38(14-30(31,32)33)12-18-5-7-19(8-6-18)26-17(3)35-15-45-26/h5-8,10-11,15-16,20,22,25,40H,9,12-14H2,1-4H3,(H,34,36)/t20-,22+,25?/m1/s1.
What are the key properties of 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide?
2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide has a molecular weight of 646.69 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156873314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).