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

C19H38N8O7 — CID 22650801

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

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 22650801) has the molecular formula C19H38N8O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 22650801
• Molecular Formula: C19H38N8O7
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.29
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H38N8O7/c1-10(29)14(27-15(30)11(21)5-4-8-24-19(22)23)17(32)26-13(9-28)16(31)25-12(18(33)34)6-2-3-7-20/h10-14,28-29H,2-9,20-21H2,1H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)(H4,22,23,24)
• InChIKey: LGZSPWCKKYCSLI-UHFFFAOYSA-N
• XLogP: -4.59
• TPSA: 281.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	-4.59
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 22650801) is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is LGZSPWCKKYCSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N8O7/c1-10(29)14(27-15(30)11(21)5-4-8-24-19(22)23)17(32)26-13(9-28)16(31)25-12(18(33)34)6-2-3-7-20/h10-14,28-29H,2-9,20-21H2,1H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)(H4,22,23,24).

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

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 490.56 g/mol, XLogP of -4.59, 17 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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22650801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).