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

C22H38N8O6 — CID 18305520

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18305520) has the molecular formula C22H38N8O6 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18305520
• Molecular Formula: C22H38N8O6
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C22H38N8O6/c1-3-12(2)18(22(35)36)30-21(34)16(9-17(25)31)29-20(33)15(8-13-10-26-11-27-13)28-19(32)14(24)6-4-5-7-23/h10-12,14-16,18H,3-9,23-24H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32)(H,29,33)(H,30,34)(H,35,36)
• InChIKey: JBRUILNBQSWNFY-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18305520) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is JBRUILNBQSWNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O6/c1-3-12(2)18(22(35)36)30-21(34)16(9-17(25)31)29-20(33)15(8-13-10-26-11-27-13)28-19(32)14(24)6-4-5-7-23/h10-12,14-16,18H,3-9,23-24H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32)(H,29,33)(H,30,34)(H,35,36).

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

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 510.60 g/mol, XLogP of -2.13, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18305520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).