[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate

C33H40N10O8 — CID 166506811

About [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate

[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate (PubChem CID 166506811) has the molecular formula C33H40N10O8 and a molecular weight of 704.75 g/mol. Its IUPAC name is [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
• PubChem CID: 166506811
• Molecular Formula: C33H40N10O8
• Molecular Weight: 704.75 g/mol
• Exact Mass: 704.30
• IUPAC Name: [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
• SMILES: CCC(C1CCC(N=[N+]=[N-])C(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC(C)=O)C2OC(C)=O)O1)N(Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H40N10O8/c1-4-27(43(18-22-11-7-5-8-12-22)33(46)47-19-23-13-9-6-10-14-23)28-16-15-24(37-40-34)32(50-28)51-30-26(39-42-36)17-25(38-41-35)29(48-20(2)44)31(30)49-21(3)45/h5-14,24-32H,4,15-19H2,1-3H3
• InChIKey: BWDLWZADQIRPMP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 246.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate?

The IUPAC name of [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate (CID 166506811) is [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate.

What is the SMILES notation for [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate?

The canonical SMILES for [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate is CCC(C1CCC(N=[N+]=[N-])C(OC2C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC(C)=O)C2OC(C)=O)O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate?

The InChIKey is BWDLWZADQIRPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O8/c1-4-27(43(18-22-11-7-5-8-12-22)33(46)47-19-23-13-9-6-10-14-23)28-16-15-24(37-40-34)32(50-28)51-30-26(39-42-36)17-25(38-41-35)29(48-20(2)44)31(30)49-21(3)45/h5-14,24-32H,4,15-19H2,1-3H3.

What are the key properties of [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate?

[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 704.75 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 166506811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).