4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C21H37N7O9 — CID 18265061

About 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265061) has the molecular formula C21H37N7O9 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265061
• Molecular Formula: C21H37N7O9
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.27
• IUPAC Name: 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H37N7O9/c22-10-2-1-3-12(19(34)28-14(21(36)37)6-8-16(25)30)27-20(35)13(5-7-15(24)29)26-18(33)11(23)4-9-17(31)32/h11-14H,1-10,22-23H2,(H2,24,29)(H2,25,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37)
• InChIKey: BHQCIYNUHQQGPR-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 300.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18265061) is 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BHQCIYNUHQQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O9/c22-10-2-1-3-12(19(34)28-14(21(36)37)6-8-16(25)30)27-20(35)13(5-7-15(24)29)26-18(33)11(23)4-9-17(31)32/h11-14H,1-10,22-23H2,(H2,24,29)(H2,25,30)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37).

What are the key properties of 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 531.57 g/mol, XLogP of -3.62, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).