5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C22H36N8O6 — CID 18305757

About 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 18305757) has the molecular formula C22H36N8O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 18305757
• Molecular Formula: C22H36N8O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.28
• IUPAC Name: 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C22H36N8O6/c23-8-2-1-4-14(24)19(32)29-16(10-13-11-26-12-27-13)21(34)30-9-3-5-17(30)20(33)28-15(22(35)36)6-7-18(25)31/h11-12,14-17H,1-10,23-24H2,(H2,25,31)(H,26,27)(H,28,33)(H,29,32)(H,35,36)
• InChIKey: MBDDPJWIPDTQDT-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 239.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	-2.28
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 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 18305757) is 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is MBDDPJWIPDTQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O6/c23-8-2-1-4-14(24)19(32)29-16(10-13-11-26-12-27-13)21(34)30-9-3-5-17(30)20(33)28-15(22(35)36)6-7-18(25)31/h11-12,14-17H,1-10,23-24H2,(H2,25,31)(H,26,27)(H,28,33)(H,29,32)(H,35,36).

What are the key properties of 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 508.58 g/mol, XLogP of -2.28, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18305757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).