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

C29H35FN10O5 — CID 166506785

IUPACbenzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1C[C@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C29H35FN10O5/c30-15-24(40(16-18-7-3-1-4-8-18)29(43)44-17-19-9-5-2-6-10-19)20-11-12-21(34-37-31)25(13-20)45-28-23(36-39-33)14-22(35-38-32)26(41)27(28)42/h1-10,20-28,41-42H,11-17H2/t20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1
InChIKeySTZPEMZYSJXVQX-BNLGXJEBSA-N
MW622.66 g/mol
LogP5.88
Rot. Bonds12

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

benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate (PubChem CID 166506785) has the molecular formula C29H35FN10O5 and a molecular weight of 622.66 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate
PubChem CID166506785
Molecular FormulaC29H35FN10O5
Molecular Weight622.66 g/mol
Exact Mass622.28
IUPAC Namebenzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate
SMILES[N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1C[C@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C29H35FN10O5/c30-15-24(40(16-18-7-3-1-4-8-18)29(43)44-17-19-9-5-2-6-10-19)20-11-12-21(34-37-31)25(13-20)45-28-23(36-39-33)14-22(35-38-32)26(41)27(28)42/h1-10,20-28,41-42H,11-17H2/t20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1
InChIKeySTZPEMZYSJXVQX-BNLGXJEBSA-N
XLogP5.88
TPSA225.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate (CID 166506785) is benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate is [N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1C[C@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].
What is the InChIKey of benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate?
The InChIKey is STZPEMZYSJXVQX-BNLGXJEBSA-N. The full InChI is InChI=1S/C29H35FN10O5/c30-15-24(40(16-18-7-3-1-4-8-18)29(43)44-17-19-9-5-2-6-10-19)20-11-12-21(34-37-31)25(13-20)45-28-23(36-39-33)14-22(35-38-32)26(41)27(28)42/h1-10,20-28,41-42H,11-17H2/t20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate?
benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate has a molecular weight of 622.66 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(1R,3S,4R)-4-azido-3-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxycyclohexyl]-2-fluoroethyl]-N-benzylcarbamate is sourced from PubChem (CID 166506785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).