[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate

C21H27N3O4 — CID 97003126

IUPAC[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate
SMILESCc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C21H27N3O4/c1-13-6-4-5-7-18(13)23-19(25)15(3)28-20(26)16-8-10-17(11-9-16)24-14(2)12-22-21(24)27/h8-13,15,18H,4-7H2,1-3H3,(H,22,27)(H,23,25)/t13-,15+,18-/m0/s1
InChIKeyPHJCFPZLWMIBMP-JOQOYGCGSA-N
MW385.46 g/mol
LogP2.71
Rot. Bonds5

About [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate (PubChem CID 97003126) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate
PubChem CID97003126
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate
SMILESCc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C21H27N3O4/c1-13-6-4-5-7-18(13)23-19(25)15(3)28-20(26)16-8-10-17(11-9-16)24-14(2)12-22-21(24)27/h8-13,15,18H,4-7H2,1-3H3,(H,22,27)(H,23,25)/t13-,15+,18-/m0/s1
InChIKeyPHJCFPZLWMIBMP-JOQOYGCGSA-N
XLogP2.71
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274992
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838447
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate?
The IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate (CID 97003126) is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate?
The canonical SMILES for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate is Cc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate?
The InChIKey is PHJCFPZLWMIBMP-JOQOYGCGSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13-6-4-5-7-18(13)23-19(25)15(3)28-20(26)16-8-10-17(11-9-16)24-14(2)12-22-21(24)27/h8-13,15,18H,4-7H2,1-3H3,(H,22,27)(H,23,25)/t13-,15+,18-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate?
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate has a molecular weight of 385.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoate is sourced from PubChem (CID 97003126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).