1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one

C26H31N5O5 — CID 156873496

IUPAC1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
SMILESCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N3CC(c4ccccc4)C3)[nH]2)C(C)C)on1
InChIInChI=1S/C26H31N5O5/c1-15(2)23(21-10-22(35-3)29-36-21)26(34)31-14-18(32)9-20(31)24-27-11-19(28-24)25(33)30-12-17(13-30)16-7-5-4-6-8-16/h4-8,10-11,15,17-18,20,23,32H,9,12-14H2,1-3H3,(H,27,28)/t18-,20+,23?/m1/s1
InChIKeyDWVLYEMUWYKLRH-KPNPHKMBSA-N
MW493.56 g/mol
LogP2.72
Rot. Bonds7

About 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one

1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one (PubChem CID 156873496) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
PubChem CID156873496
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
SMILESCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N3CC(c4ccccc4)C3)[nH]2)C(C)C)on1
InChIInChI=1S/C26H31N5O5/c1-15(2)23(21-10-22(35-3)29-36-21)26(34)31-14-18(32)9-20(31)24-27-11-19(28-24)25(33)30-12-17(13-30)16-7-5-4-6-8-16/h4-8,10-11,15,17-18,20,23,32H,9,12-14H2,1-3H3,(H,27,28)/t18-,20+,23?/m1/s1
InChIKeyDWVLYEMUWYKLRH-KPNPHKMBSA-N
XLogP2.72
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide
CID 156873512
N-ethyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-[[4-(methylcarbamoyl)phenyl]methyl]-1H-imidazole-5-carboxamide
CID 156873241
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-(oxolan-3-yl)-1H-imidazole-5-carboxamide
CID 156873279
2-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-[5-(3-methylpiperidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 170248135
1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
CID 156873363
1-[(2S,4R)-4-hydroxy-2-[1-[(3-phenylmethoxyphenyl)methyl]imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
CID 156873210
(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
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
4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139527831
methyl (2S,4R)-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 139546170
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 177281814

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one (CID 156873496) is 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one is COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N3CC(c4ccccc4)C3)[nH]2)C(C)C)on1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
The InChIKey is DWVLYEMUWYKLRH-KPNPHKMBSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-15(2)23(21-10-22(35-3)29-36-21)26(34)31-14-18(32)9-20(31)24-27-11-19(28-24)25(33)30-12-17(13-30)16-7-5-4-6-8-16/h4-8,10-11,15,17-18,20,23,32H,9,12-14H2,1-3H3,(H,27,28)/t18-,20+,23?/m1/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one has a molecular weight of 493.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-[5-(3-phenylazetidine-1-carbonyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 156873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).