5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C21H40N8O7 — CID 18501328

About 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18501328) has the molecular formula C21H40N8O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18501328
• Molecular Formula: C21H40N8O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.30
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O
• InChI: InChI=1S/C21H40N8O7/c1-4-10(2)15(23)18(33)27-12(6-5-9-26-21(24)25)17(32)29-16(11(3)30)19(34)28-13(20(35)36)7-8-14(22)31/h10-13,15-16,30H,4-9,23H2,1-3H3,(H2,22,31)(H,27,33)(H,28,34)(H,29,32)(H,35,36)(H4,24,25,26)
• InChIKey: ODOPWRDOKVOEFU-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-3.40
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 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 18501328) is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ODOPWRDOKVOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N8O7/c1-4-10(2)15(23)18(33)27-12(6-5-9-26-21(24)25)17(32)29-16(11(3)30)19(34)28-13(20(35)36)7-8-14(22)31/h10-13,15-16,30H,4-9,23H2,1-3H3,(H2,22,31)(H,27,33)(H,28,34)(H,29,32)(H,35,36)(H4,24,25,26).

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

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 516.60 g/mol, XLogP of -3.40, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18501328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).