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

C27H26N2O4 — CID 2382906

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-25(29-16-15-21-11-7-8-14-23(21)18-29)19-33-27(32)24(17-20-9-3-1-4-10-20)28-26(31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,28,31)/t24-/m0/s1
InChIKeyZARLOPGZEBHDQH-DEOSSOPVSA-N
MW442.52 g/mol
LogP3.16
Rot. Bonds7

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 2382906) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
PubChem CID2382906
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C27H26N2O4/c30-25(29-16-15-21-11-7-8-14-23(21)18-29)19-33-27(32)24(17-20-9-3-1-4-10-20)28-26(31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,28,31)/t24-/m0/s1
InChIKeyZARLOPGZEBHDQH-DEOSSOPVSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.16
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-phenylpropanoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate (CID 2382906) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The InChIKey is ZARLOPGZEBHDQH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-25(29-16-15-21-11-7-8-14-23(21)18-29)19-33-27(32)24(17-20-9-3-1-4-10-20)28-26(31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,28,31)/t24-/m0/s1.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 442.52 g/mol, XLogP of 3.16, 7 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-phenylpropanoate is sourced from PubChem (CID 2382906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).