benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate

C71H91N5O21 — CID 58339142

About benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate

benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (PubChem CID 58339142) has the molecular formula C71H91N5O21 and a molecular weight of 1350.52 g/mol. Its IUPAC name is benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-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-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
• PubChem CID: 58339142
• Molecular Formula: C71H91N5O21
• Molecular Weight: 1350.52 g/mol
• Exact Mass: 1349.62
• IUPAC Name: benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
• SMILES: CCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2C)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3C)[C@H]2OCCN(CCc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O
• InChI: InChI=1S/C71H91N5O21/c1-4-20-51(77)64(82)74-49-35-50(75-70(84)89-39-46-25-14-7-15-26-46)59(94-66-43(3)56(79)60-54(93-66)41-87-67(95-60)48-29-18-9-19-30-48)62(57(49)80)97-68-63(86-34-33-76(32-31-44-21-10-5-11-22-44)71(85)90-40-47-27-16-8-17-28-47)61(52(36-72)91-68)96-65-42(2)55(78)58(81)53(92-65)37-73-69(83)88-38-45-23-12-6-13-24-45/h5-19,21-30,42-43,49-63,65-68,77-81H,4,20,31-41,72H2,1-3H3,(H,73,83)(H,74,82)(H,75,84)/t42-,43-,49-,50+,51+,52-,53+,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,65-,66-,67?,68+/m1/s1
• InChIKey: BHUCQQVZUVKYAI-IHITWYLWSA-N
• XLogP: 4.64
• TPSA: 345.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-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-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (CID 58339142) is benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-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-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-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-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is CCC[C@H](O)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2C)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3C)[C@H]2OCCN(CCc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O.

What is the InChIKey of benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?

The InChIKey is BHUCQQVZUVKYAI-IHITWYLWSA-N. The full InChI is InChI=1S/C71H91N5O21/c1-4-20-51(77)64(82)74-49-35-50(75-70(84)89-39-46-25-14-7-15-26-46)59(94-66-43(3)56(79)60-54(93-66)41-87-67(95-60)48-29-18-9-19-30-48)62(57(49)80)97-68-63(86-34-33-76(32-31-44-21-10-5-11-22-44)71(85)90-40-47-27-16-8-17-28-47)61(52(36-72)91-68)96-65-42(2)55(78)58(81)53(92-65)37-73-69(83)88-38-45-23-12-6-13-24-45/h5-19,21-30,42-43,49-63,65-68,77-81H,4,20,31-41,72H2,1-3H3,(H,73,83)(H,74,82)(H,75,84)/t42-,43-,49-,50+,51+,52-,53+,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,65-,66-,67?,68+/m1/s1.

What are the key properties of benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate?

benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate has a molecular weight of 1350.52 g/mol, XLogP of 4.64, 28 rotatable bonds, 9 hydrogen bond donors, and 22 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-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 58339142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).