3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

C31H32Cl2N2O4 — CID 46871385

About 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 46871385) has the molecular formula C31H32Cl2N2O4 and a molecular weight of 567.51 g/mol. Its IUPAC name is 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46871385
• Molecular Formula: C31H32Cl2N2O4
• Molecular Weight: 567.51 g/mol
• Exact Mass: 566.17
• IUPAC Name: 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1CCc2cc(Cl)ccc2C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32Cl2N2O4/c1-2-3-27(20-4-6-22(7-5-20)30(38)34-16-14-28(36)37)29(21-8-11-25(32)12-9-21)31(39)35-17-15-23-18-26(33)13-10-24(23)19-35/h4-13,18,27,29H,2-3,14-17,19H2,1H3,(H,34,38)(H,36,37)
• InChIKey: XICBGPVACRGSPY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (CID 46871385) is 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)N1CCc2cc(Cl)ccc2C1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?

The InChIKey is XICBGPVACRGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O4/c1-2-3-27(20-4-6-22(7-5-20)30(38)34-16-14-28(36)37)29(21-8-11-25(32)12-9-21)31(39)35-17-15-23-18-26(33)13-10-24(23)19-35/h4-13,18,27,29H,2-3,14-17,19H2,1H3,(H,34,38)(H,36,37).

What are the key properties of 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 567.51 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46871385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).