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

C18H31N7O6 — CID 18498826

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18498826) has the molecular formula C18H31N7O6 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 18498826
• Molecular Formula: C18H31N7O6
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H31N7O6/c1-10(18(30)31)23-16(28)13(4-2-3-5-19)24-17(29)14(8-26)25-15(27)12(20)6-11-7-21-9-22-11/h7,9-10,12-14,26H,2-6,8,19-20H2,1H3,(H,21,22)(H,23,28)(H,24,29)(H,25,27)(H,30,31)
• InChIKey: IJFHBKPUFLFQBQ-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 225.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid (CID 18498826) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid.

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

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

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

The InChIKey is IJFHBKPUFLFQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O6/c1-10(18(30)31)23-16(28)13(4-2-3-5-19)24-17(29)14(8-26)25-15(27)12(20)6-11-7-21-9-22-11/h7,9-10,12-14,26H,2-6,8,19-20H2,1H3,(H,21,22)(H,23,28)(H,24,29)(H,25,27)(H,30,31).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 441.49 g/mol, XLogP of -3.04, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18498826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).