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

C17H29N7O5 — CID 18489080

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

2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18489080) has the molecular formula C17H29N7O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18489080
• Molecular Formula: C17H29N7O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.22
• IUPAC Name: 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H29N7O5/c1-10(15(26)24-13(17(28)29)6-11-8-20-9-21-11)22-16(27)12(4-2-3-5-18)23-14(25)7-19/h8-10,12-13H,2-7,18-19H2,1H3,(H,20,21)(H,22,27)(H,23,25)(H,24,26)(H,28,29)
• InChIKey: UZICXGDDAJAASC-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-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18489080) is 2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is UZICXGDDAJAASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O5/c1-10(15(26)24-13(17(28)29)6-11-8-20-9-21-11)22-16(27)12(4-2-3-5-18)23-14(25)7-19/h8-10,12-13H,2-7,18-19H2,1H3,(H,20,21)(H,22,27)(H,23,25)(H,24,26)(H,28,29).

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

2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)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-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18489080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).