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

C22H39N9O6 — CID 18306818

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

4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18306818) has the molecular formula C22H39N9O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18306818
• Molecular Formula: C22H39N9O6
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H39N9O6/c23-7-3-1-5-14(25)19(33)29-15(6-2-4-8-24)20(34)30-16(9-13-11-27-12-28-13)21(35)31-17(22(36)37)10-18(26)32/h11-12,14-17H,1-10,23-25H2,(H2,26,32)(H,27,28)(H,29,33)(H,30,34)(H,31,35)(H,36,37)
• InChIKey: DGUGJIMODHZWBP-UHFFFAOYSA-N
• XLogP: -3.05
• TPSA: 274.43 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	525.61
LogP ≤ 5	-3.05
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 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18306818) is 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is DGUGJIMODHZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N9O6/c23-7-3-1-5-14(25)19(33)29-15(6-2-4-8-24)20(34)30-16(9-13-11-27-12-28-13)21(35)31-17(22(36)37)10-18(26)32/h11-12,14-17H,1-10,23-25H2,(H2,26,32)(H,27,28)(H,29,33)(H,30,34)(H,31,35)(H,36,37).

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

4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 525.61 g/mol, XLogP of -3.05, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).