benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate

C71H81N9O24 — CID 25158690

About benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate

benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate (PubChem CID 25158690) has the molecular formula C71H81N9O24 and a molecular weight of 1444.47 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
• PubChem CID: 25158690
• Molecular Formula: C71H81N9O24
• Molecular Weight: 1444.47 g/mol
• Exact Mass: 1443.54
• IUPAC Name: benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate
• SMILES: [N-]=[N+]=NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CNC(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C71H81N9O24/c72-80-75-34-51-61(103-64-53(79-71(92)98-40-46-29-17-6-18-30-46)58(85)56(83)50(100-64)33-74-67(88)94-36-42-21-9-2-10-22-42)59(86)65(101-51)104-62-54(81)47(76-68(89)95-37-43-23-11-3-12-24-43)31-48(77-69(90)96-38-44-25-13-4-14-26-44)60(62)102-63-52(78-70(91)97-39-45-27-15-5-16-28-45)57(84)55(82)49(99-63)32-73-66(87)93-35-41-19-7-1-8-20-41/h1-30,47-65,81-86H,31-40H2,(H,73,87)(H,74,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)/t47-,48+,49-,50+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+/m1/s1
• InChIKey: HLDOLMSHPCXOKG-WPOGQAPLSA-N
• XLogP: 4.23
• TPSA: 455.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate (CID 25158690) is benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate is [N-]=[N+]=NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)OCc3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CNC(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

The InChIKey is HLDOLMSHPCXOKG-WPOGQAPLSA-N. The full InChI is InChI=1S/C71H81N9O24/c72-80-75-34-51-61(103-64-53(79-71(92)98-40-46-29-17-6-18-30-46)58(85)56(83)50(100-64)33-74-67(88)94-36-42-21-9-2-10-22-42)59(86)65(101-51)104-62-54(81)47(76-68(89)95-37-43-23-11-3-12-24-43)31-48(77-69(90)96-38-44-25-13-4-14-26-44)60(62)102-63-52(78-70(91)97-39-45-27-15-5-16-28-45)57(84)55(82)49(99-63)32-73-66(87)93-35-41-19-7-1-8-20-41/h1-30,47-65,81-86H,31-40H2,(H,73,87)(H,74,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)/t47-,48+,49-,50+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+/m1/s1.

What are the key properties of benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate?

benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate has a molecular weight of 1444.47 g/mol, XLogP of 4.23, 28 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5S)-2-(azidomethyl)-5-[(1R,2R,3S,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-6-hydroxy-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 25158690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).