3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid

C36H36N2O5 — CID 69427660

About 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69427660) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69427660
• Molecular Formula: C36H36N2O5
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.26
• IUPAC Name: 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
• SMILES: CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C36H36N2O5/c1-2-43-33-18-10-5-12-27(33)20-22-37(24-21-34(39)40)35(41)31-16-8-6-14-29(31)30-15-7-9-17-32(30)36(42)38-23-19-26-11-3-4-13-28(26)25-38/h3-18H,2,19-25H2,1H3,(H,39,40)
• InChIKey: LXQMSBXBDMHNGL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid (CID 69427660) is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid is CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N1CCc2ccccc2C1.

What is the InChIKey of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid?

The InChIKey is LXQMSBXBDMHNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-2-43-33-18-10-5-12-27(33)20-22-37(24-21-34(39)40)35(41)31-16-8-6-14-29(31)30-15-7-9-17-32(30)36(42)38-23-19-26-11-3-4-13-28(26)25-38/h3-18H,2,19-25H2,1H3,(H,39,40).

What are the key properties of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 576.69 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69427660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).