2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H45N9O6 — CID 18749709

About 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18749709) has the molecular formula C22H45N9O6 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18749709
• Molecular Formula: C22H45N9O6
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.35
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H45N9O6/c1-13(32)17(25)20(35)30-15(8-3-5-11-24)18(33)29-14(7-2-4-10-23)19(34)31-16(21(36)37)9-6-12-28-22(26)27/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: BRXVQVRQXPRXHQ-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 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18749709) is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

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

What is the InChIKey of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BRXVQVRQXPRXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N9O6/c1-13(32)17(25)20(35)30-15(8-3-5-11-24)18(33)29-14(7-2-4-10-23)19(34)31-16(21(36)37)9-6-12-28-22(26)27/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 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18749709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).