benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate

C60H74FN15O19 — CID 169173210

About benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate

benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate (PubChem CID 169173210) has the molecular formula C60H74FN15O19 and a molecular weight of 1328.34 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate
• PubChem CID: 169173210
• Molecular Formula: C60H74FN15O19
• Molecular Weight: 1328.34 g/mol
• Exact Mass: 1327.53
• IUPAC Name: benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate
• SMILES: COc1ccc(CO[C@H](C(=O)N[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]4N=[N+]=[N-])[C@H]3O)[C@H](O[C@H]3O[C@H]([C@H](C)N(C)C(=O)OCc4ccccc4)CC[C@@H]3N=[N+]=[N-])[C@@H](NC(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](F)CN=[N+]=[N-])cc1
• InChI: InChI=1S/C60H74FN15O19/c1-32(76(2)60(84)89-31-35-17-11-6-12-18-35)40-24-23-39(70-74-64)56(90-40)94-53-45(69-59(83)88-30-34-15-9-5-10-16-34)52(87-28-33-13-7-4-8-14-33)43(68-55(82)50(38(61)25-66-72-62)86-29-36-19-21-37(85-3)22-20-36)48(80)54(53)95-58-49(81)51(42(27-77)92-58)93-57-44(71-75-65)47(79)46(78)41(91-57)26-67-73-63/h4-22,32,38-54,56-58,77-81H,23-31H2,1-3H3,(H,68,82)(H,69,83)/t32-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54+,56+,57+,58-/m0/s1
• InChIKey: CDPXXEYJYOJXCR-FNJWLASYSA-N
• XLogP: 5.48
• TPSA: 476.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.34
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate (CID 169173210) is benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate is COc1ccc(CO[C@H](C(=O)N[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]4N=[N+]=[N-])[C@H]3O)[C@H](O[C@H]3O[C@H]([C@H](C)N(C)C(=O)OCc4ccccc4)CC[C@@H]3N=[N+]=[N-])[C@@H](NC(=O)OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](F)CN=[N+]=[N-])cc1.

What is the InChIKey of benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate?

The InChIKey is CDPXXEYJYOJXCR-FNJWLASYSA-N. The full InChI is InChI=1S/C60H74FN15O19/c1-32(76(2)60(84)89-31-35-17-11-6-12-18-35)40-24-23-39(70-74-64)56(90-40)94-53-45(69-59(83)88-30-34-15-9-5-10-16-34)52(87-28-33-13-7-4-8-14-33)43(68-55(82)50(38(61)25-66-72-62)86-29-36-19-21-37(85-3)22-20-36)48(80)54(53)95-58-49(81)51(42(27-77)92-58)93-57-44(71-75-65)47(79)46(78)41(91-57)26-67-73-63/h4-22,32,38-54,56-58,77-81H,23-31H2,1-3H3,(H,68,82)(H,69,83)/t32-,38+,39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54+,56+,57+,58-/m0/s1.

What are the key properties of benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate?

benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate has a molecular weight of 1328.34 g/mol, XLogP of 5.48, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-1-[(2S,5S,6R)-5-azido-6-[(1R,2R,3S,4S,5R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R)-4-azido-3-fluoro-2-[(4-methoxyphenyl)methoxy]butanoyl]amino]-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxyoxan-2-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169173210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).