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

C23H39N7O5 — CID 18308016

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

2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18308016) has the molecular formula C23H39N7O5 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18308016
• Molecular Formula: C23H39N7O5
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.30
• IUPAC Name: 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C23H39N7O5/c1-3-14(2)19(23(34)35)29-20(31)17(11-15-12-26-13-27-15)28-21(32)18-8-6-10-30(18)22(33)16(25)7-4-5-9-24/h12-14,16-19H,3-11,24-25H2,1-2H3,(H,26,27)(H,28,32)(H,29,31)(H,34,35)
• InChIKey: AZWFPPWXRBCKJC-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 196.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	-0.50
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-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18308016) is 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)O.

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

The InChIKey is AZWFPPWXRBCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O5/c1-3-14(2)19(23(34)35)29-20(31)17(11-15-12-26-13-27-15)28-21(32)18-8-6-10-30(18)22(33)16(25)7-4-5-9-24/h12-14,16-19H,3-11,24-25H2,1-2H3,(H,26,27)(H,28,32)(H,29,31)(H,34,35).

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

2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 493.61 g/mol, XLogP of -0.50, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18308016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).