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-[methoxy(phenyl)methyl]carbamate

C71H87F2N11O22 — CID 88576393

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-[methoxy(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-[methoxy(phenyl)methyl]carbamate (PubChem CID 88576393) has the molecular formula C71H87F2N11O22 and a molecular weight of 1484.53 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-[methoxy(phenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 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-[methoxy(phenyl)methyl]carbamate
• PubChem CID: 88576393
• Molecular Formula: C71H87F2N11O22
• Molecular Weight: 1484.53 g/mol
• Exact Mass: 1483.60
• IUPAC Name: 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-[methoxy(phenyl)methyl]carbamate
• SMILES: 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(OC)c4ccccc4)C[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)C(F)(F)CN=[N+]=[N-]
• InChI: InChI=1S/C71H87F2N11O22/c1-3-4-30-96-61(71(72,73)41-77-83-75)62(90)78-49-33-50(79-67(91)97-37-42-20-10-5-11-21-42)58(104-64-54(51(86)31-47(101-64)34-76-82-74)80-68(92)98-38-43-22-12-6-13-23-43)60(56(49)88)106-66-57(89)59(53(36-85)103-66)105-65-55(81-69(93)99-39-44-24-14-7-15-25-44)52(87)32-48(102-65)35-84(63(95-2)46-28-18-9-19-29-46)70(94)100-40-45-26-16-8-17-27-45/h5-29,47-61,63-66,85-89H,3-4,30-41H2,1-2H3,(H,78,90)(H,79,91)(H,80,92)(H,81,93)/t47-,48+,49+,50-,51+,52-,53+,54+,55+,56-,57+,58+,59+,60+,61+,63?,64+,65+,66-/m0/s1
• InChIKey: VZYWGRWEKZAHLM-MXOGEQELSA-N
• XLogP: 6.73
• TPSA: 446.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1484.53
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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'}

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-[methoxy(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-[methoxy(phenyl)methyl]carbamate (CID 88576393) 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-[methoxy(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-[methoxy(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-[methoxy(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(OC)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-[methoxy(phenyl)methyl]carbamate?

The InChIKey is VZYWGRWEKZAHLM-MXOGEQELSA-N. The full InChI is InChI=1S/C71H87F2N11O22/c1-3-4-30-96-61(71(72,73)41-77-83-75)62(90)78-49-33-50(79-67(91)97-37-42-20-10-5-11-21-42)58(104-64-54(51(86)31-47(101-64)34-76-82-74)80-68(92)98-38-43-22-12-6-13-23-43)60(56(49)88)106-66-57(89)59(53(36-85)103-66)105-65-55(81-69(93)99-39-44-24-14-7-15-25-44)52(87)32-48(102-65)35-84(63(95-2)46-28-18-9-19-29-46)70(94)100-40-45-26-16-8-17-27-45/h5-29,47-61,63-66,85-89H,3-4,30-41H2,1-2H3,(H,78,90)(H,79,91)(H,80,92)(H,81,93)/t47-,48+,49+,50-,51+,52-,53+,54+,55+,56-,57+,58+,59+,60+,61+,63?,64+,65+,66-/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-[methoxy(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-[methoxy(phenyl)methyl]carbamate has a molecular weight of 1484.53 g/mol, XLogP of 6.73, 34 rotatable bonds, 9 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-[methoxy(phenyl)methyl]carbamate is sourced from PubChem (CID 88576393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).