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

C19H38N8O6 — CID 18749510

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

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 18749510) has the molecular formula C19H38N8O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 18749510
• Molecular Formula: C19H38N8O6
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.29
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C19H38N8O6/c1-10(18(32)33)25-15(29)13(7-5-9-24-19(22)23)26-16(30)12(6-3-4-8-20)27-17(31)14(21)11(2)28/h10-14,28H,3-9,20-21H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,32,33)(H4,22,23,24)
• InChIKey: KLJJXEAXXZRFGN-UHFFFAOYSA-N
• XLogP: -3.56
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	-3.56
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-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 18749510) is 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

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

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

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

The InChIKey is KLJJXEAXXZRFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N8O6/c1-10(18(32)33)25-15(29)13(7-5-9-24-19(22)23)26-16(30)12(6-3-4-8-20)27-17(31)14(21)11(2)28/h10-14,28H,3-9,20-21H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,32,33)(H4,22,23,24).

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

2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of -3.56, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18749510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).