6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid

C14H24N8O5S — CID 167150045

About 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid

6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid (PubChem CID 167150045) has the molecular formula C14H24N8O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid
• PubChem CID: 167150045
• Molecular Formula: C14H24N8O5S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.16
• IUPAC Name: 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid
• SMILES: NCCCCC(NS(=O)(=O)NCc1nc(C(N)Cc2cnc[nH]2)no1)C(=O)O
• InChI: InChI=1S/C14H24N8O5S/c15-4-2-1-3-11(14(23)24)22-28(25,26)19-7-12-20-13(21-27-12)10(16)5-9-6-17-8-18-9/h6,8,10-11,19,22H,1-5,7,15-16H2,(H,17,18)(H,23,24)
• InChIKey: FAJHZHXFIMVUKH-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 215.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid (CID 167150045) is 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid is NCCCCC(NS(=O)(=O)NCc1nc(C(N)Cc2cnc[nH]2)no1)C(=O)O.

What is the InChIKey of 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid?

The InChIKey is FAJHZHXFIMVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N8O5S/c15-4-2-1-3-11(14(23)24)22-28(25,26)19-7-12-20-13(21-27-12)10(16)5-9-6-17-8-18-9/h6,8,10-11,19,22H,1-5,7,15-16H2,(H,17,18)(H,23,24).

What are the key properties of 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid?

6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid has a molecular weight of 416.46 g/mol, XLogP of -1.46, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[3-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfamoylamino]hexanoic acid is sourced from PubChem (CID 167150045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).