2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C29H26Cl2N2O7S — CID 73155654

About 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 73155654) has the molecular formula C29H26Cl2N2O7S and a molecular weight of 617.51 g/mol. Its IUPAC name is 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 73155654
• Molecular Formula: C29H26Cl2N2O7S
• Molecular Weight: 617.51 g/mol
• Exact Mass: 616.08
• IUPAC Name: 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)c1
• InChI: InChI=1S/C29H26Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,11,13-14,23H,7-10,12,15H2,1H3,(H,32,34)(H,36,37)
• InChIKey: PCJRWMFAXVXCNX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 73155654) is 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)c1.

What is the InChIKey of 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is PCJRWMFAXVXCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,11,13-14,23H,7-10,12,15H2,1H3,(H,32,34)(H,36,37).

What are the key properties of 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 617.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 73155654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).