[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C23H26N2O4 — CID 2366251

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O4/c1-16(2)21(24-22(27)18-9-4-3-5-10-18)23(28)29-15-20(26)25-13-12-17-8-6-7-11-19(17)14-25/h3-11,16,21H,12-15H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyOBOPSVLJRKXGMV-NRFANRHFSA-N
MW394.47 g/mol
LogP2.57
Rot. Bonds6

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2366251) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2366251
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O4/c1-16(2)21(24-22(27)18-9-4-3-5-10-18)23(28)29-15-20(26)25-13-12-17-8-6-7-11-19(17)14-25/h3-11,16,21H,12-15H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyOBOPSVLJRKXGMV-NRFANRHFSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2366251) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is OBOPSVLJRKXGMV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(2)21(24-22(27)18-9-4-3-5-10-18)23(28)29-15-20(26)25-13-12-17-8-6-7-11-19(17)14-25/h3-11,16,21H,12-15H2,1-2H3,(H,24,27)/t21-/m0/s1.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 394.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2366251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).