benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate

C29H36N10O5 — CID 167266421

About benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate

benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate (PubChem CID 167266421) has the molecular formula C29H36N10O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
• PubChem CID: 167266421
• Molecular Formula: C29H36N10O5
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.29
• IUPAC Name: benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
• SMILES: CC[C@H]([C@@H]1CCC(N=[N+]=[N-])C(C2C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]2O)O1)N(Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H36N10O5/c1-2-23(39(16-18-9-5-3-6-10-18)29(42)43-17-19-11-7-4-8-12-19)24-14-13-20(33-36-30)28(44-24)25-21(34-37-31)15-22(35-38-32)26(40)27(25)41/h3-12,20-28,40-41H,2,13-17H2,1H3/t20?,21?,22?,23-,24+,25?,26+,27+,28?/m1/s1
• InChIKey: KQXUZOKBRKTQNO-VONNVMRISA-N
• XLogP: 5.93
• TPSA: 225.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate (CID 167266421) is benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate is CC[C@H]([C@@H]1CCC(N=[N+]=[N-])C(C2C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]2O)O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate?

The InChIKey is KQXUZOKBRKTQNO-VONNVMRISA-N. The full InChI is InChI=1S/C29H36N10O5/c1-2-23(39(16-18-9-5-3-6-10-18)29(42)43-17-19-11-7-4-8-12-19)24-14-13-20(33-36-30)28(44-24)25-21(34-37-31)15-22(35-38-32)26(40)27(25)41/h3-12,20-28,40-41H,2,13-17H2,1H3/t20?,21?,22?,23-,24+,25?,26+,27+,28?/m1/s1.

What are the key properties of benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate?

benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate has a molecular weight of 604.67 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate is sourced from PubChem (CID 167266421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).