3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

C31H32N2O5 — CID 130449034

IUPAC3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESCCOCC(=O)N1CCc2c(-c3cccc(C(=O)O)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H32N2O5/c1-2-38-19-29(34)33-14-13-25-24(21-9-6-10-22(15-21)31(36)37)12-11-23(28(25)18-33)17-32-30(35)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,2,13-14,16-19H2,1H3,(H,32,35)(H,36,37)/t26-,27+/m1/s1
InChIKeyVKCIQPHMFANGOJ-SXOMAYOGSA-N
MW512.61 g/mol
LogP4.39
Rot. Bonds9

About 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid

3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449034) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
PubChem CID130449034
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
SMILESCCOCC(=O)N1CCc2c(-c3cccc(C(=O)O)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H32N2O5/c1-2-38-19-29(34)33-14-13-25-24(21-9-6-10-22(15-21)31(36)37)12-11-23(28(25)18-33)17-32-30(35)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,2,13-14,16-19H2,1H3,(H,32,35)(H,36,37)/t26-,27+/m1/s1
InChIKeyVKCIQPHMFANGOJ-SXOMAYOGSA-N
XLogP4.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449034) is 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is CCOCC(=O)N1CCc2c(-c3cccc(C(=O)O)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1.
What is the InChIKey of 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
The InChIKey is VKCIQPHMFANGOJ-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-2-38-19-29(34)33-14-13-25-24(21-9-6-10-22(15-21)31(36)37)12-11-23(28(25)18-33)17-32-30(35)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,2,13-14,16-19H2,1H3,(H,32,35)(H,36,37)/t26-,27+/m1/s1.
What are the key properties of 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?
3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyacetyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).