1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C23H39N7O5 — CID 18294839

About 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18294839) has the molecular formula C23H39N7O5 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18294839
• Molecular Formula: C23H39N7O5
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.30
• IUPAC Name: 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H39N7O5/c1-3-14(2)19(25)21(32)29-17(11-15-12-26-13-27-15)20(31)28-16(7-4-5-9-24)22(33)30-10-6-8-18(30)23(34)35/h12-14,16-19H,3-11,24-25H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)(H,34,35)
• InChIKey: JLOJJGCCCSPNIP-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 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18294839) is 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

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

What are the key properties of 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic 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 1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).