(2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid

C15H26N8O7 — CID 166862825

About (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid (PubChem CID 166862825) has the molecular formula C15H26N8O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid
• PubChem CID: 166862825
• Molecular Formula: C15H26N8O7
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.19
• IUPAC Name: (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid
• SMILES: CC(=O)OC(CN=C(N)N)C[C@H](N)c1noc(CNC(=O)N[C@@H](CCO)C(=O)O)n1
• InChI: InChI=1S/C15H26N8O7/c1-7(25)29-8(5-19-14(17)18)4-9(16)12-22-11(30-23-12)6-20-15(28)21-10(2-3-24)13(26)27/h8-10,24H,2-6,16H2,1H3,(H,26,27)(H4,17,18,19)(H2,20,21,28)/t8?,9-,10-/m0/s1
• InChIKey: WKJZMHFDELQKBH-AGROOBSYSA-N
• XLogP: -2.70
• TPSA: 254.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid (CID 166862825) is (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid is CC(=O)OC(CN=C(N)N)C[C@H](N)c1noc(CNC(=O)N[C@@H](CCO)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid?

The InChIKey is WKJZMHFDELQKBH-AGROOBSYSA-N. The full InChI is InChI=1S/C15H26N8O7/c1-7(25)29-8(5-19-14(17)18)4-9(16)12-22-11(30-23-12)6-20-15(28)21-10(2-3-24)13(26)27/h8-10,24H,2-6,16H2,1H3,(H,26,27)(H4,17,18,19)(H2,20,21,28)/t8?,9-,10-/m0/s1.

What are the key properties of (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid?

(2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 430.42 g/mol, XLogP of -2.70, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 166862825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).