3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

C25H26Cl2N4O9 — CID 70131290

About 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid

3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 70131290) has the molecular formula C25H26Cl2N4O9 and a molecular weight of 597.41 g/mol. Its IUPAC name is 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
• PubChem CID: 70131290
• Molecular Formula: C25H26Cl2N4O9
• Molecular Weight: 597.41 g/mol
• Exact Mass: 596.11
• IUPAC Name: 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
• SMILES: COc1cccc(OC)c1C(=O)NC(CN1CCN(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)C1=O)C(=O)O
• InChI: InChI=1S/C25H26Cl2N4O9/c1-39-17-7-4-8-18(40-2)20(17)22(33)29-16(24(36)37)12-31-10-9-30(25(31)38)11-15(23(34)35)28-21(32)19-13(26)5-3-6-14(19)27/h3-8,15-16H,9-12H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H,36,37)
• InChIKey: IKLXXWPAMOVONZ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 174.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.41
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

The IUPAC name of 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid (CID 70131290) is 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is COc1cccc(OC)c1C(=O)NC(CN1CCN(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)C1=O)C(=O)O.

What is the InChIKey of 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

The InChIKey is IKLXXWPAMOVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O9/c1-39-17-7-4-8-18(40-2)20(17)22(33)29-16(24(36)37)12-31-10-9-30(25(31)38)11-15(23(34)35)28-21(32)19-13(26)5-3-6-14(19)27/h3-8,15-16H,9-12H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)(H,36,37).

What are the key properties of 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid?

3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 597.41 g/mol, XLogP of 1.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 70131290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).