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

C31H32N2O4 — CID 130449026

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

3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130449026) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• PubChem CID: 130449026
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• SMILES: CC(C)C(=O)N1CCc2c(-c3cccc(C(=O)O)c3)ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C1
• InChI: InChI=1S/C31H32N2O4/c1-19(2)30(35)33-14-13-25-24(21-9-6-10-22(15-21)31(36)37)12-11-23(28(25)18-33)17-32-29(34)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,19,26-27H,13-14,16-18H2,1-2H3,(H,32,34)(H,36,37)/t26-,27-/m1/s1
• InChIKey: DXFPRULKKNNIGS-KAYWLYCHSA-N
• XLogP: 5.01
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The IUPAC name of 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130449026) is 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

What is the SMILES notation for 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The canonical SMILES for 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is CC(C)C(=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-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The InChIKey is DXFPRULKKNNIGS-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-19(2)30(35)33-14-13-25-24(21-9-6-10-22(15-21)31(36)37)12-11-23(28(25)18-33)17-32-29(34)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,19,26-27H,13-14,16-18H2,1-2H3,(H,32,34)(H,36,37)/t26-,27-/m1/s1.

What are the key properties of 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130449026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).