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

C35H34N2O4 — CID 69427276

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

3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69427276) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69427276
• Molecular Formula: C35H34N2O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C35H34N2O4/c1-25-10-2-3-11-26(25)18-21-36(23-20-33(38)39)34(40)31-16-8-6-14-29(31)30-15-7-9-17-32(30)35(41)37-22-19-27-12-4-5-13-28(27)24-37/h2-17H,18-24H2,1H3,(H,38,39)
• InChIKey: RDFONWSGCYUNEP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (CID 69427276) is 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is Cc1ccccc1CCN(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-methylphenyl)ethyl]amino]propanoic acid?

The InChIKey is RDFONWSGCYUNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-25-10-2-3-11-26(25)18-21-36(23-20-33(38)39)34(40)31-16-8-6-14-29(31)30-15-7-9-17-32(30)35(41)37-22-19-27-12-4-5-13-28(27)24-37/h2-17H,18-24H2,1H3,(H,38,39).

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

3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 546.67 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69427276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).