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

C16H27N7O5 — CID 18487729

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

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18487729) has the molecular formula C16H27N7O5 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18487729
• Molecular Formula: C16H27N7O5
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.21
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)CN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C16H27N7O5/c17-4-2-1-3-11(22-14(25)8-20-13(24)6-18)15(26)23-12(16(27)28)5-10-7-19-9-21-10/h7,9,11-12H,1-6,8,17-18H2,(H,19,21)(H,20,24)(H,22,25)(H,23,26)(H,27,28)
• InChIKey: ZQJHENKKSSTOTJ-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	-2.79
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-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18487729) is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is ZQJHENKKSSTOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O5/c17-4-2-1-3-11(22-14(25)8-20-13(24)6-18)15(26)23-12(16(27)28)5-10-7-19-9-21-10/h7,9,11-12H,1-6,8,17-18H2,(H,19,21)(H,20,24)(H,22,25)(H,23,26)(H,27,28).

What are the key properties of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 397.44 g/mol, XLogP of -2.79, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18487729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).