3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

C22H38N8O7 — CID 18306729

About 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18306729) has the molecular formula C22H38N8O7 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18306729
• Molecular Formula: C22H38N8O7
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.29
• IUPAC Name: 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H38N8O7/c23-7-3-1-5-14(25)19(33)28-15(6-2-4-8-24)20(34)29-16(10-18(31)32)21(35)30-17(22(36)37)9-13-11-26-12-27-13/h11-12,14-17H,1-10,23-25H2,(H,26,27)(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37)
• InChIKey: HRVVAEWHULNRSW-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 268.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	-2.45
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 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (CID 18306729) is 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is HRVVAEWHULNRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O7/c23-7-3-1-5-14(25)19(33)28-15(6-2-4-8-24)20(34)29-16(10-18(31)32)21(35)30-17(22(36)37)9-13-11-26-12-27-13/h11-12,14-17H,1-10,23-25H2,(H,26,27)(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37).

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

3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 526.60 g/mol, XLogP of -2.45, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18306729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).