benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate

C70H85F2N11O22 — CID 88948773

IUPACbenzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate
SMILESCCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN=[N+]=[N-])C[C@@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN(C(=O)OCc4ccccc4)C(O)c4ccccc4)C[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C70H85F2N11O22/c1-2-3-29-95-60(70(71,72)40-76-82-74)61(89)77-48-32-49(78-66(91)96-36-41-19-9-4-10-20-41)57(103-63-53(50(85)30-46(100-63)33-75-81-73)79-67(92)97-37-42-21-11-5-12-22-42)59(55(48)87)105-65-56(88)58(52(35-84)102-65)104-64-54(80-68(93)98-38-43-23-13-6-14-24-43)51(86)31-47(101-64)34-83(62(90)45-27-17-8-18-28-45)69(94)99-39-44-25-15-7-16-26-44/h4-28,46-60,62-65,84-88,90H,2-3,29-40H2,1H3,(H,77,89)(H,78,91)(H,79,92)(H,80,93)/t46-,47+,48+,49-,50+,51-,52+,53+,54+,55-,56+,57+,58+,59+,60+,62?,63+,64+,65-/m0/s1
InChIKeyWMIFWGCOANCPAD-JJUJCEFKSA-N
MW1470.50 g/mol
LogP6.08
Rot. Bonds33

About benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate

benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate (PubChem CID 88948773) has the molecular formula C70H85F2N11O22 and a molecular weight of 1470.50 g/mol. Its IUPAC name is benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate
PubChem CID88948773
Molecular FormulaC70H85F2N11O22
Molecular Weight1470.50 g/mol
Exact Mass1469.58
IUPAC Namebenzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate
SMILESCCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN=[N+]=[N-])C[C@@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN(C(=O)OCc4ccccc4)C(O)c4ccccc4)C[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-]
InChIInChI=1S/C70H85F2N11O22/c1-2-3-29-95-60(70(71,72)40-76-82-74)61(89)77-48-32-49(78-66(91)96-36-41-19-9-4-10-20-41)57(103-63-53(50(85)30-46(100-63)33-75-81-73)79-67(92)97-37-42-21-11-5-12-22-42)59(55(48)87)105-65-56(88)58(52(35-84)102-65)104-64-54(80-68(93)98-38-43-23-13-6-14-24-43)51(86)31-47(101-64)34-83(62(90)45-27-17-8-18-28-45)69(94)99-39-44-25-15-7-16-26-44/h4-28,46-60,62-65,84-88,90H,2-3,29-40H2,1H3,(H,77,89)(H,78,91)(H,79,92)(H,80,93)/t46-,47+,48+,49-,50+,51-,52+,53+,54+,55-,56+,57+,58+,59+,60+,62?,63+,64+,65-/m0/s1
InChIKeyWMIFWGCOANCPAD-JJUJCEFKSA-N
XLogP6.08
TPSA457.14 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001470.50
LogP ≤ 56.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate?
The IUPAC name of benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate (CID 88948773) is benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate is CCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN=[N+]=[N-])C[C@@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN(C(=O)OCc4ccccc4)C(O)c4ccccc4)C[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-].
What is the InChIKey of benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate?
The InChIKey is WMIFWGCOANCPAD-JJUJCEFKSA-N. The full InChI is InChI=1S/C70H85F2N11O22/c1-2-3-29-95-60(70(71,72)40-76-82-74)61(89)77-48-32-49(78-66(91)96-36-41-19-9-4-10-20-41)57(103-63-53(50(85)30-46(100-63)33-75-81-73)79-67(92)97-37-42-21-11-5-12-22-42)59(55(48)87)105-65-56(88)58(52(35-84)102-65)104-64-54(80-68(93)98-38-43-23-13-6-14-24-43)51(86)31-47(101-64)34-83(62(90)45-27-17-8-18-28-45)69(94)99-39-44-25-15-7-16-26-44/h4-28,46-60,62-65,84-88,90H,2-3,29-40H2,1H3,(H,77,89)(H,78,91)(H,79,92)(H,80,93)/t46-,47+,48+,49-,50+,51-,52+,53+,54+,55-,56+,57+,58+,59+,60+,62?,63+,64+,65-/m0/s1.
What are the key properties of benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate?
benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate has a molecular weight of 1470.50 g/mol, XLogP of 6.08, 33 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R,4S,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-5-[[(2R)-4-azido-2-butoxy-3,3-difluorobutanoyl]amino]-2-[(2R,3R,4R,6S)-6-(azidomethyl)-4-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-[hydroxy(phenyl)methyl]carbamate is sourced from PubChem (CID 88948773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).