benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate

C74H84N8O23 — CID 89090780

About benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate

benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate (PubChem CID 89090780) has the molecular formula C74H84N8O23 and a molecular weight of 1453.52 g/mol. Its IUPAC name is benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate
• PubChem CID: 89090780
• Molecular Formula: C74H84N8O23
• Molecular Weight: 1453.52 g/mol
• Exact Mass: 1452.56
• IUPAC Name: benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate
• SMILES: O=C(NCCN(O)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CNC(=O)OCc3ccccc3)C=CC2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)OCc1ccccc1
• InChI: InChI=1S/C74H84N8O23/c83-40-59-63(104-66-56(80-73(91)98-45-51-27-15-5-16-28-51)34-32-54(101-66)39-77-71(89)96-43-49-23-11-3-12-24-49)61(85)67(102-59)105-64-60(84)57(78-68(86)82(93)36-35-75-69(87)94-41-47-19-7-1-8-20-47)37-58(81-74(92)99-46-52-29-17-6-18-30-52)62(64)103-65-55(79-72(90)97-44-50-25-13-4-14-26-50)33-31-53(100-65)38-76-70(88)95-42-48-21-9-2-10-22-48/h1-34,53-67,83-85,93H,35-46H2,(H,75,87)(H,76,88)(H,77,89)(H,78,86)(H,79,90)(H,80,91)(H,81,92)/t53-,54+,55?,56+,57+,58-,59+,60-,61+,62+,63+,64+,65+,66+,67-/m0/s1
• InChIKey: ZJRWROZATHTONO-RLQCCBHJSA-N
• XLogP: 5.98
• TPSA: 398.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate (CID 89090780) is benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate is O=C(NCCN(O)C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CNC(=O)OCc3ccccc3)C=CC2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate?

The InChIKey is ZJRWROZATHTONO-RLQCCBHJSA-N. The full InChI is InChI=1S/C74H84N8O23/c83-40-59-63(104-66-56(80-73(91)98-45-51-27-15-5-16-28-51)34-32-54(101-66)39-77-71(89)96-43-49-23-11-3-12-24-49)61(85)67(102-59)105-64-60(84)57(78-68(86)82(93)36-35-75-69(87)94-41-47-19-7-1-8-20-47)37-58(81-74(92)99-46-52-29-17-6-18-30-52)62(64)103-65-55(79-72(90)97-44-50-25-13-4-14-26-50)33-31-53(100-65)38-76-70(88)95-42-48-21-9-2-10-22-48/h1-34,53-67,83-85,93H,35-46H2,(H,75,87)(H,76,88)(H,77,89)(H,78,86)(H,79,90)(H,80,91)(H,81,92)/t53-,54+,55?,56+,57+,58-,59+,60-,61+,62+,63+,64+,65+,66+,67-/m0/s1.

What are the key properties of benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate?

benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate has a molecular weight of 1453.52 g/mol, XLogP of 5.98, 30 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[hydroxy-[[(1R,2S,3R,4R,5S)-2-hydroxy-3-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-4-[[(2R,3R,6S)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]carbamoyl]amino]ethyl]carbamate is sourced from PubChem (CID 89090780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).