4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C17H32N8O8 — CID 18745797

About 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18745797) has the molecular formula C17H32N8O8 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18745797
• Molecular Formula: C17H32N8O8
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.23
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H32N8O8/c1-7(27)12(19)15(31)23-8(3-2-4-22-17(20)21)13(29)25-10(6-26)14(30)24-9(16(32)33)5-11(18)28/h7-10,12,26-27H,2-6,19H2,1H3,(H2,18,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)(H4,20,21,22)
• InChIKey: KQIMOXHSQGWPLE-UHFFFAOYSA-N
• XLogP: -5.85
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	-5.85
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 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 18745797) is 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is KQIMOXHSQGWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O8/c1-7(27)12(19)15(31)23-8(3-2-4-22-17(20)21)13(29)25-10(6-26)14(30)24-9(16(32)33)5-11(18)28/h7-10,12,26-27H,2-6,19H2,1H3,(H2,18,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)(H4,20,21,22).

What are the key properties of 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 476.49 g/mol, XLogP of -5.85, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18745797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).