[5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium

C31H41N6O8+ — CID 123568493

About [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium

[5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium (PubChem CID 123568493) has the molecular formula C31H41N6O8+ and a molecular weight of 625.70 g/mol. Its IUPAC name is [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium
• PubChem CID: 123568493
• Molecular Formula: C31H41N6O8+
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.30
• IUPAC Name: [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium
• SMILES: CC/N=C/C(COC1(C(=O)[N+](C)=O)CC(O)C(NC(C)=O)C(C(C)C(O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1)=NN
• InChI: InChI=1S/C31H40N6O8/c1-5-33-16-24(36-32)18-44-31(30(42)37(4)43)15-25(39)27(35-20(3)38)28(45-31)19(2)26(40)17-34-29(41)23-13-11-22(12-14-23)21-9-7-6-8-10-21/h6-14,16,19,25-28,39-40H,5,15,17-18H2,1-4H3,(H3-,32,33,34,35,38,41)/p+1
• InChIKey: GMJWIKMBMHXHFF-UHFFFAOYSA-O
• XLogP: 0.79
• TPSA: 205.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium?

The IUPAC name of [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium (CID 123568493) is [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium.

What is the SMILES notation for [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium?

The canonical SMILES for [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium is CC/N=C/C(COC1(C(=O)[N+](C)=O)CC(O)C(NC(C)=O)C(C(C)C(O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1)=NN.

What is the InChIKey of [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium?

The InChIKey is GMJWIKMBMHXHFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N6O8/c1-5-33-16-24(36-32)18-44-31(30(42)37(4)43)15-25(39)27(35-20(3)38)28(45-31)19(2)26(40)17-34-29(41)23-13-11-22(12-14-23)21-9-7-6-8-10-21/h6-14,16,19,25-28,39-40H,5,15,17-18H2,1-4H3,(H3-,32,33,34,35,38,41)/p+1.

What are the key properties of [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium?

[5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium has a molecular weight of 625.70 g/mol, XLogP of 0.79, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-2-(3-ethylimino-2-hydrazinylidenepropoxy)-4-hydroxy-6-[3-hydroxy-4-[(4-phenylbenzoyl)amino]butan-2-yl]oxane-2-carbonyl]-methyl-oxoazanium is sourced from PubChem (CID 123568493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).