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

C22H45N9O6 — CID 18303036

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

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18303036) has the molecular formula C22H45N9O6 and a molecular weight of 531.66 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18303036
• Molecular Formula: C22H45N9O6
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.35
• IUPAC Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H45N9O6/c1-13(32)17(20(35)30-16(21(36)37)8-3-5-11-24)31-19(34)15(9-6-12-28-22(26)27)29-18(33)14(25)7-2-4-10-23/h13-17,32H,2-12,23-25H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28)
• InChIKey: YBRITAYDYCXMHJ-UHFFFAOYSA-N
• XLogP: -3.45
• TPSA: 287.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18303036) is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is YBRITAYDYCXMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N9O6/c1-13(32)17(20(35)30-16(21(36)37)8-3-5-11-24)31-19(34)15(9-6-12-28-22(26)27)29-18(33)14(25)7-2-4-10-23/h13-17,32H,2-12,23-25H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28).

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

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 531.66 g/mol, XLogP of -3.45, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18303036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).