2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C22H40N6O8 — CID 18305995

About 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 18305995) has the molecular formula C22H40N6O8 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• PubChem CID: 18305995
• Molecular Formula: C22H40N6O8
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.29
• IUPAC Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H40N6O8/c1-3-12(2)18(28-19(32)13(24)6-4-5-11-23)21(34)26-14(7-9-16(25)29)20(33)27-15(22(35)36)8-10-17(30)31/h12-15,18H,3-11,23-24H2,1-2H3,(H2,25,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)
• InChIKey: KAFABCPRYQHXBG-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-1.84
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-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 18305995) is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The InChIKey is KAFABCPRYQHXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O8/c1-3-12(2)18(28-19(32)13(24)6-4-5-11-23)21(34)26-14(7-9-16(25)29)20(33)27-15(22(35)36)8-10-17(30)31/h12-15,18H,3-11,23-24H2,1-2H3,(H2,25,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36).

What are the key properties of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 516.60 g/mol, XLogP of -1.84, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18305995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).