benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate

C65H76FN13O19 — CID 164844061

About benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate

benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate (PubChem CID 164844061) has the molecular formula C65H76FN13O19 and a molecular weight of 1362.39 g/mol. Its IUPAC name is benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate
• PubChem CID: 164844061
• Molecular Formula: C65H76FN13O19
• Molecular Weight: 1362.39 g/mol
• Exact Mass: 1361.54
• IUPAC Name: benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate
• SMILES: [N-]=[N+]=NC[C@@H](F)[C@H](OCc1ccccc1)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@H]1O
• InChI: InChI=1S/C65H76FN13O19/c66-44(29-70-76-67)55(89-34-39-18-8-2-9-19-39)59(85)72-46-28-47(74-64(87)91-36-41-22-12-4-13-23-41)56(58(51(46)81)98-62-54(84)57(49(33-80)95-62)97-61-50(75-78-69)53(83)52(82)48(94-61)30-71-77-68)96-60-45(73-63(86)90-35-40-20-10-3-11-21-40)27-26-43(93-60)32-79(31-38-16-6-1-7-17-38)65(88)92-37-42-24-14-5-15-25-42/h1-25,43-58,60-62,80-84H,26-37H2,(H,72,85)(H,73,86)(H,74,87)/t43-,44+,45+,46+,47-,48-,49+,50+,51-,52+,53+,54+,55-,56+,57+,58+,60+,61+,62-/m0/s1
• InChIKey: MIZLRTHMDUGTOH-PWKVNXPDSA-N
• XLogP: 6.07
• TPSA: 447.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1362.39
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate (CID 164844061) is benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate is [N-]=[N+]=NC[C@@H](F)[C@H](OCc1ccccc1)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3N=[N+]=[N-])[C@H]2O)[C@H]1O.

What is the InChIKey of benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate?

The InChIKey is MIZLRTHMDUGTOH-PWKVNXPDSA-N. The full InChI is InChI=1S/C65H76FN13O19/c66-44(29-70-76-67)55(89-34-39-18-8-2-9-19-39)59(85)72-46-28-47(74-64(87)91-36-41-22-12-4-13-23-41)56(58(51(46)81)98-62-54(84)57(49(33-80)95-62)97-61-50(75-78-69)53(83)52(82)48(94-61)30-71-77-68)96-60-45(73-63(86)90-35-40-20-10-3-11-21-40)27-26-43(93-60)32-79(31-38-16-6-1-7-17-38)65(88)92-37-42-24-14-5-15-25-42/h1-25,43-58,60-62,80-84H,26-37H2,(H,72,85)(H,73,86)(H,74,87)/t43-,44+,45+,46+,47-,48-,49+,50+,51-,52+,53+,54+,55-,56+,57+,58+,60+,61+,62-/m0/s1.

What are the key properties of benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate?

benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate has a molecular weight of 1362.39 g/mol, XLogP of 6.07, 30 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(2S,5R,6R)-6-[(1R,2R,3S,4R,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-phenylmethoxybutanoyl]amino]-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl]-N-benzylcarbamate is sourced from PubChem (CID 164844061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).