2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C19H34N6O6 — CID 18304967

About 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 18304967) has the molecular formula C19H34N6O6 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 18304967
• Molecular Formula: C19H34N6O6
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.25
• IUPAC Name: 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C19H34N6O6/c1-11(19(30)31)23-17(28)14-6-4-10-25(14)18(29)13(7-8-15(22)26)24-16(27)12(21)5-2-3-9-20/h11-14H,2-10,20-21H2,1H3,(H2,22,26)(H,23,28)(H,24,27)(H,30,31)
• InChIKey: PLKXXXMGCALSHN-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 18304967) is 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is PLKXXXMGCALSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O6/c1-11(19(30)31)23-17(28)14-6-4-10-25(14)18(29)13(7-8-15(22)26)24-16(27)12(21)5-2-3-9-20/h11-14H,2-10,20-21H2,1H3,(H2,22,26)(H,23,28)(H,24,27)(H,30,31).

What are the key properties of 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of -2.23, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18304967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).