methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate

C26H31NO3 — CID 155115308

IUPACmethyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)CCC12CCCC(c3ccccc3)CC1C2
InChIInChI=1S/C26H31NO3/c1-18-8-6-12-22(25(29)30-2)24(18)27-23(28)13-15-26-14-7-11-20(16-21(26)17-26)19-9-4-3-5-10-19/h3-6,8-10,12,20-21H,7,11,13-17H2,1-2H3,(H,27,28)
InChIKeyUWINBZHKVIAZGA-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.86
Rot. Bonds6

About methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate

methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate (PubChem CID 155115308) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate
PubChem CID155115308
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)CCC12CCCC(c3ccccc3)CC1C2
InChIInChI=1S/C26H31NO3/c1-18-8-6-12-22(25(29)30-2)24(18)27-23(28)13-15-26-14-7-11-20(16-21(26)17-26)19-9-4-3-5-10-19/h3-6,8-10,12,20-21H,7,11,13-17H2,1-2H3,(H,27,28)
InChIKeyUWINBZHKVIAZGA-UHFFFAOYSA-N
XLogP5.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
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methyl 3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 86997342
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
N-(2,6-dimethylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]acetamide
CID 41448251
methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692835
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate?
The IUPAC name of methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate (CID 155115308) is methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate?
The canonical SMILES for methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate is COC(=O)c1cccc(C)c1NC(=O)CCC12CCCC(c3ccccc3)CC1C2.
What is the InChIKey of methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate?
The InChIKey is UWINBZHKVIAZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-18-8-6-12-22(25(29)30-2)24(18)27-23(28)13-15-26-14-7-11-20(16-21(26)17-26)19-9-4-3-5-10-19/h3-6,8-10,12,20-21H,7,11,13-17H2,1-2H3,(H,27,28).
What are the key properties of methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate?
methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate has a molecular weight of 405.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-(5-phenyl-1-bicyclo[5.1.0]octanyl)propanoylamino]benzoate is sourced from PubChem (CID 155115308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).