benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate

C44H48F2IN5O8 — CID 167633562

IUPACbenzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)[C@H](CF)[C@@H]1CCC(I)C(O)O1.[N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H25FINO4.C22H23FN4O4/c23-13-19(20-12-11-18(24)21(26)29-20)25(14-16-7-3-1-4-8-16)22(27)28-15-17-9-5-2-6-10-17;23-13-19(20-12-11-18(25-26-24)21(28)31-20)27(14-16-7-3-1-4-8-16)22(29)30-15-17-9-5-2-6-10-17/h1-10,18-21,26H,11-15H2;1-10,18-20H,11-15H2/t18?,19-,20+,21?;18?,19-,20+/m11/s1
InChIKeyODOOJUXVIFPTTN-AUAMEDPZSA-N
MW939.79 g/mol
LogP9.01
Rot. Bonds15

About benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate

benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate (PubChem CID 167633562) has the molecular formula C44H48F2IN5O8 and a molecular weight of 939.79 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate
PubChem CID167633562
Molecular FormulaC44H48F2IN5O8
Molecular Weight939.79 g/mol
Exact Mass939.25
IUPAC Namebenzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)[C@H](CF)[C@@H]1CCC(I)C(O)O1.[N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H25FINO4.C22H23FN4O4/c23-13-19(20-12-11-18(24)21(26)29-20)25(14-16-7-3-1-4-8-16)22(27)28-15-17-9-5-2-6-10-17;23-13-19(20-12-11-18(25-26-24)21(28)31-20)27(14-16-7-3-1-4-8-16)22(29)30-15-17-9-5-2-6-10-17/h1-10,18-21,26H,11-15H2;1-10,18-20H,11-15H2/t18?,19-,20+,21?;18?,19-,20+/m11/s1
InChIKeyODOOJUXVIFPTTN-AUAMEDPZSA-N
XLogP9.01
TPSA163.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.79
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate with MolForge

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Related Compounds

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
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
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
benzyl N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
sodium;acetyl acetate;[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate;[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-hydroxycyclohexyl] acetate;[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl] 2,2,2-trichloroethanimidate;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate;benzyl N-[(1S)-1-[(2S)-5-azido-6-hydroxyoxan-2-yl]propyl]-N-benzylcarbamate;benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]propyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]propyl]carbamate;benzyl N-benzyl-N-[(1S)-1-[(2S)-5-iodo-6-oxooxan-2-yl]propyl]carbamate;deuterio(fluoro)methane;deuterio(methyl)phosphane;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate;methane;azide
CID 167671425
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate
CID 167266551
benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate
CID 167610983
benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 166506760
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 167267430
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate (CID 167633562) is benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate is O=C(OCc1ccccc1)N(Cc1ccccc1)[C@H](CF)[C@@H]1CCC(I)C(O)O1.[N-]=[N+]=NC1CC[C@@H]([C@@H](CF)N(Cc2ccccc2)C(=O)OCc2ccccc2)OC1=O.
What is the InChIKey of benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate?
The InChIKey is ODOOJUXVIFPTTN-AUAMEDPZSA-N. The full InChI is InChI=1S/C22H25FINO4.C22H23FN4O4/c23-13-19(20-12-11-18(24)21(26)29-20)25(14-16-7-3-1-4-8-16)22(27)28-15-17-9-5-2-6-10-17;23-13-19(20-12-11-18(25-26-24)21(28)31-20)27(14-16-7-3-1-4-8-16)22(29)30-15-17-9-5-2-6-10-17/h1-10,18-21,26H,11-15H2;1-10,18-20H,11-15H2/t18?,19-,20+,21?;18?,19-,20+/m11/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate?
benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate has a molecular weight of 939.79 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate is sourced from PubChem (CID 167633562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).