ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate

C30H36N2O4 — CID 54543402

IUPACethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate
SMILESCCCCC(=O)N(Cc1ccc2oc(-c3ccccc3C#N)cc2c1)CC(CC)(CC)C(=O)OCC
InChIInChI=1S/C30H36N2O4/c1-5-9-14-28(33)32(21-30(6-2,7-3)29(34)35-8-4)20-22-15-16-26-24(17-22)18-27(36-26)25-13-11-10-12-23(25)19-31/h10-13,15-18H,5-9,14,20-21H2,1-4H3
InChIKeyZEVKKYQRKJBFDQ-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.86
Rot. Bonds12

About ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate

ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate (PubChem CID 54543402) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate
PubChem CID54543402
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nameethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate
SMILESCCCCC(=O)N(Cc1ccc2oc(-c3ccccc3C#N)cc2c1)CC(CC)(CC)C(=O)OCC
InChIInChI=1S/C30H36N2O4/c1-5-9-14-28(33)32(21-30(6-2,7-3)29(34)35-8-4)20-22-15-16-26-24(17-22)18-27(36-26)25-13-11-10-12-23(25)19-31/h10-13,15-18H,5-9,14,20-21H2,1-4H3
InChIKeyZEVKKYQRKJBFDQ-UHFFFAOYSA-N
XLogP6.86
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate?
The IUPAC name of ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate (CID 54543402) is ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate.
What is the SMILES notation for ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate?
The canonical SMILES for ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate is CCCCC(=O)N(Cc1ccc2oc(-c3ccccc3C#N)cc2c1)CC(CC)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate?
The InChIKey is ZEVKKYQRKJBFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-9-14-28(33)32(21-30(6-2,7-3)29(34)35-8-4)20-22-15-16-26-24(17-22)18-27(36-26)25-13-11-10-12-23(25)19-31/h10-13,15-18H,5-9,14,20-21H2,1-4H3.
What are the key properties of ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate?
ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate has a molecular weight of 488.63 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl-pentanoylamino]methyl]-2-ethylbutanoate is sourced from PubChem (CID 54543402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).