cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C18H23N3O4 — CID 129468375

IUPACcis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1c(=O)n(CC(=O)N[C@]2(C)CCCC[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C18H23N3O4/c1-18(10-6-5-7-12(18)16(23)24)19-15(22)11-21-14-9-4-3-8-13(14)20(2)17(21)25/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,19,22)(H,23,24)/t12-,18-/m1/s1
InChIKeyZJCWSEGSSWMLRC-KZULUSFZSA-N
MW345.40 g/mol
LogP1.49
Rot. Bonds4

About cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 129468375) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID129468375
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namecis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1c(=O)n(CC(=O)N[C@]2(C)CCCC[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C18H23N3O4/c1-18(10-6-5-7-12(18)16(23)24)19-15(22)11-21-14-9-4-3-8-13(14)20(2)17(21)25/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,19,22)(H,23,24)/t12-,18-/m1/s1
InChIKeyZJCWSEGSSWMLRC-KZULUSFZSA-N
XLogP1.49
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 129468376
2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120545536
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]oxolane-2-carbohydrazide
CID 86985909
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546015
1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
CID 55501458
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
N-(2-cyclopentyloxyphenyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55807750

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 129468375) is cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is Cn1c(=O)n(CC(=O)N[C@]2(C)CCCC[C@@H]2C(=O)O)c2ccccc21.
What is the InChIKey of cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZJCWSEGSSWMLRC-KZULUSFZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(10-6-5-7-12(18)16(23)24)19-15(22)11-21-14-9-4-3-8-13(14)20(2)17(21)25/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,19,22)(H,23,24)/t12-,18-/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129468375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).