6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C21H41N7O7 — CID 18305017

About 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18305017) has the molecular formula C21H41N7O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18305017
• Molecular Formula: C21H41N7O7
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.31
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H41N7O7/c1-12(29)17(20(33)27-15(21(34)35)7-3-5-11-23)28-19(32)14(8-9-16(25)30)26-18(31)13(24)6-2-4-10-22/h12-15,17,29H,2-11,22-24H2,1H3,(H2,25,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)
• InChIKey: MIIJDGKJXAZZFL-UHFFFAOYSA-N
• XLogP: -3.24
• TPSA: 265.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	-3.24
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 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18305017) is 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is MIIJDGKJXAZZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O7/c1-12(29)17(20(33)27-15(21(34)35)7-3-5-11-23)28-19(32)14(8-9-16(25)30)26-18(31)13(24)6-2-4-10-22/h12-15,17,29H,2-11,22-24H2,1H3,(H2,25,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35).

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

6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 503.60 g/mol, XLogP of -3.24, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18305017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).