4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C19H33N7O9 — CID 18478187

About 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18478187) has the molecular formula C19H33N7O9 and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18478187
• Molecular Formula: C19H33N7O9
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H33N7O9/c20-6-2-1-3-10(17(32)26-12(19(34)35)7-14(23)28)24-18(33)11(8-15(29)30)25-16(31)9(21)4-5-13(22)27/h9-12H,1-8,20-21H2,(H2,22,27)(H2,23,28)(H,24,33)(H,25,31)(H,26,32)(H,29,30)(H,34,35)
• InChIKey: DEDYKKVLBRZNIR-UHFFFAOYSA-N
• XLogP: -4.40
• TPSA: 300.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	-4.40
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-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18478187) is 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is DEDYKKVLBRZNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O9/c20-6-2-1-3-10(17(32)26-12(19(34)35)7-14(23)28)24-18(33)11(8-15(29)30)25-16(31)9(21)4-5-13(22)27/h9-12H,1-8,20-21H2,(H2,22,27)(H2,23,28)(H,24,33)(H,25,31)(H,26,32)(H,29,30)(H,34,35).

What are the key properties of 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 503.51 g/mol, XLogP of -4.40, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).