(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid

C16H26N8O4 — CID 167189688

About (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid

(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid (PubChem CID 167189688) has the molecular formula C16H26N8O4 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid
• PubChem CID: 167189688
• Molecular Formula: C16H26N8O4
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.21
• IUPAC Name: (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid
• SMILES: NCCCC[C@H](N)c1noc(CNC(=O)N[C@@H](CCc2cnc[nH]2)C(=O)O)n1
• InChI: InChI=1S/C16H26N8O4/c17-6-2-1-3-11(18)14-23-13(28-24-14)8-20-16(27)22-12(15(25)26)5-4-10-7-19-9-21-10/h7,9,11-12H,1-6,8,17-18H2,(H,19,21)(H,25,26)(H2,20,22,27)/t11-,12-/m0/s1
• InChIKey: FSKWGZJIRZKRMH-RYUDHWBXSA-N
• XLogP: -0.19
• TPSA: 198.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
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 (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid?

The IUPAC name of (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid (CID 167189688) is (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid.

What is the SMILES notation for (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid?

The canonical SMILES for (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid is NCCCC[C@H](N)c1noc(CNC(=O)N[C@@H](CCc2cnc[nH]2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid?

The InChIKey is FSKWGZJIRZKRMH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26N8O4/c17-6-2-1-3-11(18)14-23-13(28-24-14)8-20-16(27)22-12(15(25)26)5-4-10-7-19-9-21-10/h7,9,11-12H,1-6,8,17-18H2,(H,19,21)(H,25,26)(H2,20,22,27)/t11-,12-/m0/s1.

What are the key properties of (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid?

(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid has a molecular weight of 394.44 g/mol, XLogP of -0.19, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid is sourced from PubChem (CID 167189688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).