2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C21H37N7O5S — CID 18494458

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18494458) has the molecular formula C21H37N7O5S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18494458
• Molecular Formula: C21H37N7O5S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.26
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H37N7O5S/c1-3-12(2)17(21(32)33)28-19(30)15(6-4-5-7-22)26-20(31)16(10-34)27-18(29)14(23)8-13-9-24-11-25-13/h9,11-12,14-17,34H,3-8,10,22-23H2,1-2H3,(H,24,25)(H,26,31)(H,27,29)(H,28,30)(H,32,33)
• InChIKey: XBERJQZLPXIUEF-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 205.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18494458) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is XBERJQZLPXIUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O5S/c1-3-12(2)17(21(32)33)28-19(30)15(6-4-5-7-22)26-20(31)16(10-34)27-18(29)14(23)8-13-9-24-11-25-13/h9,11-12,14-17,34H,3-8,10,22-23H2,1-2H3,(H,24,25)(H,26,31)(H,27,29)(H,28,30)(H,32,33).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 499.64 g/mol, XLogP of -1.08, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18494458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).