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

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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).