6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C21H38N8O6 — CID 18308417

About 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 18308417) has the molecular formula C21H38N8O6 and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 18308417
• Molecular Formula: C21H38N8O6
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.29
• IUPAC Name: 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H38N8O6/c22-7-3-1-5-14(24)18(31)29-17(11-30)20(33)28-16(9-13-10-25-12-26-13)19(32)27-15(21(34)35)6-2-4-8-23/h10,12,14-17,30H,1-9,11,22-24H2,(H,25,26)(H,27,32)(H,28,33)(H,29,31)(H,34,35)
• InChIKey: VTIZPVORGLQSLH-UHFFFAOYSA-N
• XLogP: -2.93
• TPSA: 251.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 18308417) is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is NCCCCC(N)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is VTIZPVORGLQSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O6/c22-7-3-1-5-14(24)18(31)29-17(11-30)20(33)28-16(9-13-10-25-12-26-13)19(32)27-15(21(34)35)6-2-4-8-23/h10,12,14-17,30H,1-9,11,22-24H2,(H,25,26)(H,27,32)(H,28,33)(H,29,31)(H,34,35).

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

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 498.59 g/mol, XLogP of -2.93, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18308417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).