2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid

C25H40N8O6 — CID 175913928

About 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid

2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid (PubChem CID 175913928) has the molecular formula C25H40N8O6 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid
• PubChem CID: 175913928
• Molecular Formula: C25H40N8O6
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.31
• IUPAC Name: 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid
• SMILES: CCCNC(=O)NCCCC(=O)NCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O
• InChI: InChI=1S/C25H40N8O6/c1-2-8-29-25(39)30-10-6-7-22(34)28-9-4-3-5-13-31(16-20-26-11-14-32(20)18-23(35)36)17-21-27-12-15-33(21)19-24(37)38/h11-12,14-15H,2-10,13,16-19H2,1H3,(H,28,34)(H,35,36)(H,37,38)(H2,29,30,39)
• InChIKey: DHNQEVIJFOQTFB-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 183.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid?

The IUPAC name of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid (CID 175913928) is 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid is CCCNC(=O)NCCCC(=O)NCCCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O.

What is the InChIKey of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid?

The InChIKey is DHNQEVIJFOQTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O6/c1-2-8-29-25(39)30-10-6-7-22(34)28-9-4-3-5-13-31(16-20-26-11-14-32(20)18-23(35)36)17-21-27-12-15-33(21)19-24(37)38/h11-12,14-15H,2-10,13,16-19H2,1H3,(H,28,34)(H,35,36)(H,37,38)(H2,29,30,39).

What are the key properties of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid?

2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid has a molecular weight of 548.65 g/mol, XLogP of 1.03, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[5-[4-(propylcarbamoylamino)butanoylamino]pentyl]amino]methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 175913928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).