6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid

C17H29N7O5 — CID 18495437

About 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid (PubChem CID 18495437) has the molecular formula C17H29N7O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18495437
• Molecular Formula: C17H29N7O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.22
• IUPAC Name: 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H29N7O5/c1-10(15(26)24-13(17(28)29)4-2-3-5-18)23-14(25)8-21-16(27)12(19)6-11-7-20-9-22-11/h7,9-10,12-13H,2-6,8,18-19H2,1H3,(H,20,22)(H,21,27)(H,23,25)(H,24,26)(H,28,29)
• InChIKey: ZPTHCJKJYRSNOA-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	7
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 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid (CID 18495437) is 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid is CC(NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is ZPTHCJKJYRSNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O5/c1-10(15(26)24-13(17(28)29)4-2-3-5-18)23-14(25)8-21-16(27)12(19)6-11-7-20-9-22-11/h7,9-10,12-13H,2-6,8,18-19H2,1H3,(H,20,22)(H,21,27)(H,23,25)(H,24,26)(H,28,29).

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

6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid has a molecular weight of 411.46 g/mol, XLogP of -2.40, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18495437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).