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

C17H29N7O5 — CID 18497161

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

2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18497161) has the molecular formula C17H29N7O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18497161
• Molecular Formula: C17H29N7O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.22
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H29N7O5/c1-10(17(28)29)23-14(25)8-21-16(27)13(4-2-3-5-18)24-15(26)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: JDCRTVIUNGQSBR-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 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid (CID 18497161) is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is JDCRTVIUNGQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O5/c1-10(17(28)29)23-14(25)8-21-16(27)13(4-2-3-5-18)24-15(26)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 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid?

2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic 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 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18497161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).