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

C21H36N6O8 — CID 18304972

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

2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18304972) has the molecular formula C21H36N6O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 18304972
• Molecular Formula: C21H36N6O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H36N6O8/c22-10-2-1-4-12(23)18(31)25-13(6-8-16(24)28)20(33)27-11-3-5-15(27)19(32)26-14(21(34)35)7-9-17(29)30/h12-15H,1-11,22-23H2,(H2,24,28)(H,25,31)(H,26,32)(H,29,30)(H,34,35)
• InChIKey: ADZBRHBQDOOWQL-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 248.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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]pentanedioic acid?

The IUPAC name of 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18304972) is 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is ADZBRHBQDOOWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O8/c22-10-2-1-4-12(23)18(31)25-13(6-8-16(24)28)20(33)27-11-3-5-15(27)19(32)26-14(21(34)35)7-9-17(29)30/h12-15H,1-11,22-23H2,(H2,24,28)(H,25,31)(H,26,32)(H,29,30)(H,34,35).

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

2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 500.55 g/mol, XLogP of -2.38, 16 rotatable bonds, 7 hydrogen bond donors, and 8 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]pentanedioic acid is sourced from PubChem (CID 18304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).