benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate

C71H90N8O23 — CID 89342222

About benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate

benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (PubChem CID 89342222) has the molecular formula C71H90N8O23 and a molecular weight of 1423.53 g/mol. Its IUPAC name is benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
• PubChem CID: 89342222
• Molecular Formula: C71H90N8O23
• Molecular Weight: 1423.53 g/mol
• Exact Mass: 1422.61
• IUPAC Name: benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
• SMILES: C[C@H]1[C@@H](O[C@H]2[C@@H](OCCN(CCc3ccccc3)C(=O)OCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3C)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C71H90N8O23/c1-42-56(83)59(86)53(36-75-78-72)98-65(42)100-60-50(77-70(90)95-40-47-24-14-6-15-25-47)34-49(76-64(87)51(81)28-30-73-68(88)93-38-45-20-10-4-11-21-45)57(84)62(60)102-67-63(92-33-32-79(31-29-44-18-8-3-9-19-44)71(91)96-41-48-26-16-7-17-27-48)61(54(37-80)99-67)101-66-43(2)55(82)58(85)52(97-66)35-74-69(89)94-39-46-22-12-5-13-23-46/h3-27,42-43,49-63,65-67,80-86H,28-41H2,1-2H3,(H,73,88)(H,74,89)(H,76,87)(H,77,90)/t42-,43-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,65-,66-,67+/m1/s1
• InChIKey: MOLPJFGSPHBKOM-LUNXRNDJSA-N
• XLogP: 3.75
• TPSA: 428.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	11
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': '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-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?

The IUPAC name of benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (CID 89342222) is benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate.

What is the SMILES notation for benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?

The canonical SMILES for benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is C[C@H]1[C@@H](O[C@H]2[C@@H](OCCN(CCc3ccccc3)C(=O)OCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3C)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O.

What is the InChIKey of benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?

The InChIKey is MOLPJFGSPHBKOM-LUNXRNDJSA-N. The full InChI is InChI=1S/C71H90N8O23/c1-42-56(83)59(86)53(36-75-78-72)98-65(42)100-60-50(77-70(90)95-40-47-24-14-6-15-25-47)34-49(76-64(87)51(81)28-30-73-68(88)93-38-45-20-10-4-11-21-45)57(84)62(60)102-67-63(92-33-32-79(31-29-44-18-8-3-9-19-44)71(91)96-41-48-26-16-7-17-27-48)61(54(37-80)99-67)101-66-43(2)55(82)58(85)52(97-66)35-74-69(89)94-39-46-22-12-5-13-23-46/h3-27,42-43,49-63,65-67,80-86H,28-41H2,1-2H3,(H,73,88)(H,74,89)(H,76,87)(H,77,90)/t42-,43-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,65-,66-,67+/m1/s1.

What are the key properties of benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?

benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate has a molecular weight of 1423.53 g/mol, XLogP of 3.75, 32 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-6-(azidomethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 89342222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).