2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid

C22H35N7O9 — CID 18305576

About 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid

2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 18305576) has the molecular formula C22H35N7O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 18305576
• Molecular Formula: C22H35N7O9
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H35N7O9/c23-8-2-1-3-13(24)19(34)29-16(9-12-10-25-11-26-12)21(36)27-14(4-6-17(30)31)20(35)28-15(22(37)38)5-7-18(32)33/h10-11,13-16H,1-9,23-24H2,(H,25,26)(H,27,36)(H,28,35)(H,29,34)(H,30,31)(H,32,33)(H,37,38)
• InChIKey: IAVXQMPGUSOJFT-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 279.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	9
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-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid (CID 18305576) is 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is IAVXQMPGUSOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O9/c23-8-2-1-3-13(24)19(34)29-16(9-12-10-25-11-26-12)21(36)27-14(4-6-17(30)31)20(35)28-15(22(37)38)5-7-18(32)33/h10-11,13-16H,1-9,23-24H2,(H,25,26)(H,27,36)(H,28,35)(H,29,34)(H,30,31)(H,32,33)(H,37,38).

What are the key properties of 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid?

2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 541.56 g/mol, XLogP of -2.32, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18305576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).