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

C29H34N6O5S — CID 156873430

IUPAC2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide
SMILESCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(C)Cc3ccc(-c4scnc4C)cc3)[nH]2)C(C)C)on1
InChIInChI=1S/C29H34N6O5S/c1-16(2)25(23-11-24(39-5)33-40-23)29(38)35-14-20(36)10-22(35)27-30-12-21(32-27)28(37)34(4)13-18-6-8-19(9-7-18)26-17(3)31-15-41-26/h6-9,11-12,15-16,20,22,25,36H,10,13-14H2,1-5H3,(H,30,32)/t20-,22+,25?/m1/s1
InChIKeySLDKKUWJUJYJSN-BOQQILRGSA-N
MW578.70 g/mol
LogP4.18
Rot. Bonds9

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

2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 156873430) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide
PubChem CID156873430
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide
SMILESCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(C)Cc3ccc(-c4scnc4C)cc3)[nH]2)C(C)C)on1
InChIInChI=1S/C29H34N6O5S/c1-16(2)25(23-11-24(39-5)33-40-23)29(38)35-14-20(36)10-22(35)27-30-12-21(32-27)28(37)34(4)13-18-6-8-19(9-7-18)26-17(3)31-15-41-26/h6-9,11-12,15-16,20,22,25,36H,10,13-14H2,1-5H3,(H,30,32)/t20-,22+,25?/m1/s1
InChIKeySLDKKUWJUJYJSN-BOQQILRGSA-N
XLogP4.18
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.18
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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide (CID 156873430) is 2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide is COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(C)Cc3ccc(-c4scnc4C)cc3)[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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide?
The InChIKey is SLDKKUWJUJYJSN-BOQQILRGSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-16(2)25(23-11-24(39-5)33-40-23)29(38)35-14-20(36)10-22(35)27-30-12-21(32-27)28(37)34(4)13-18-6-8-19(9-7-18)26-17(3)31-15-41-26/h6-9,11-12,15-16,20,22,25,36H,10,13-14H2,1-5H3,(H,30,32)/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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide?
2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 4.18, 9 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-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156873430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).