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

C28H33FN10O5 — CID 167266438

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

benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (PubChem CID 167266438) has the molecular formula C28H33FN10O5 and a molecular weight of 608.64 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
• PubChem CID: 167266438
• Molecular Formula: C28H33FN10O5
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.26
• IUPAC Name: benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
• SMILES: [N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1C1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H33FN10O5/c29-14-22(39(15-17-7-3-1-4-8-17)28(42)43-16-18-9-5-2-6-10-18)23-12-11-19(33-36-30)27(44-23)24-20(34-37-31)13-21(35-38-32)25(40)26(24)41/h1-10,19-27,40-41H,11-16H2/t19?,20?,21?,22-,23+,24?,25+,26+,27?/m1/s1
• InChIKey: ZZRMMJFGWFDEEB-FONBAAIOSA-N
• XLogP: 5.49
• 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	608.64
LogP ≤ 5	5.49
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-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate (CID 167266438) is benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate.

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

The canonical SMILES for benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1C1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H](O)[C@H]1O.

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

The InChIKey is ZZRMMJFGWFDEEB-FONBAAIOSA-N. The full InChI is InChI=1S/C28H33FN10O5/c29-14-22(39(15-17-7-3-1-4-8-17)28(42)43-16-18-9-5-2-6-10-18)23-12-11-19(33-36-30)27(44-23)24-20(34-37-31)13-21(35-38-32)25(40)26(24)41/h1-10,19-27,40-41H,11-16H2/t19?,20?,21?,22-,23+,24?,25+,26+,27?/m1/s1.

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

benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate has a molecular weight of 608.64 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate is sourced from PubChem (CID 167266438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).