2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

C22H44N8O6 — CID 18306303

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18306303) has the molecular formula C22H44N8O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18306303
• Molecular Formula: C22H44N8O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.34
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C22H44N8O6/c1-12(2)11-16(29-18(32)14(24)7-4-5-9-23)20(34)28-15(8-6-10-27-22(25)26)19(33)30-17(13(3)31)21(35)36/h12-17,31H,4-11,23-24H2,1-3H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36)(H4,25,26,27)
• InChIKey: GWSUNRPVAVNEKD-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (CID 18306303) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is GWSUNRPVAVNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N8O6/c1-12(2)11-16(29-18(32)14(24)7-4-5-9-23)20(34)28-15(8-6-10-27-22(25)26)19(33)30-17(13(3)31)21(35)36/h12-17,31H,4-11,23-24H2,1-3H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36)(H4,25,26,27).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 516.64 g/mol, XLogP of -2.54, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18306303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).