2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C22H39N7O5 — CID 18305870

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18305870) has the molecular formula C22H39N7O5 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18305870
• Molecular Formula: C22H39N7O5
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.30
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C22H39N7O5/c1-12(2)17(21(32)29-18(13(3)4)22(33)34)28-20(31)16(9-14-10-25-11-26-14)27-19(30)15(24)7-5-6-8-23/h10-13,15-18H,5-9,23-24H2,1-4H3,(H,25,26)(H,27,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: DXQZPLHQFRVZBR-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 18305870) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is DXQZPLHQFRVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O5/c1-12(2)17(21(32)29-18(13(3)4)22(33)34)28-20(31)16(9-14-10-25-11-26-14)27-19(30)15(24)7-5-6-8-23/h10-13,15-18H,5-9,23-24H2,1-4H3,(H,25,26)(H,27,30)(H,28,31)(H,29,32)(H,33,34).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 481.60 g/mol, XLogP of -0.74, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).