tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C52H73N7O20S — CID 89416029

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 89416029) has the molecular formula C52H73N7O20S and a molecular weight of 1148.25 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 89416029
• Molecular Formula: C52H73N7O20S
• Molecular Weight: 1148.25 g/mol
• Exact Mass: 1147.46
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](C3OC(CNC(=O)OCc4ccc([N+](=O)[O-])cc4)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)OC[C@]1(C)O
• InChI: InChI=1S/C52H73N7O20S/c1-49(2,3)77-46(65)54-33-21-20-30(25-53-45(64)73-26-28-16-18-29(19-17-28)59(69)70)75-39(33)36-34(55-47(66)78-50(4,5)6)24-35(56-80(71,72)23-22-58-42(62)31-14-12-13-15-32(31)43(58)63)40(37(36)60)76-44-38(61)41(52(10,68)27-74-44)57(11)48(67)79-51(7,8)9/h12-20,33-41,44,56,60-61,68H,21-27H2,1-11H3,(H,53,64)(H,54,65)(H,55,66)/t33-,34+,35-,36-,37+,38-,39?,40+,41-,44-,52+/m1/s1
• InChIKey: JHAMBRSINSMYQC-BQSVQBFPSA-N
• XLogP: 3.33
• TPSA: 359.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.25
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 89416029) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](C3OC(CNC(=O)OCc4ccc([N+](=O)[O-])cc4)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is JHAMBRSINSMYQC-BQSVQBFPSA-N. The full InChI is InChI=1S/C52H73N7O20S/c1-49(2,3)77-46(65)54-33-21-20-30(25-53-45(64)73-26-28-16-18-29(19-17-28)59(69)70)75-39(33)36-34(55-47(66)78-50(4,5)6)24-35(56-80(71,72)23-22-58-42(62)31-14-12-13-15-32(31)43(58)63)40(37(36)60)76-44-38(61)41(52(10,68)27-74-44)57(11)48(67)79-51(7,8)9/h12-20,33-41,44,56,60-61,68H,21-27H2,1-11H3,(H,53,64)(H,54,65)(H,55,66)/t33-,34+,35-,36-,37+,38-,39?,40+,41-,44-,52+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1148.25 g/mol, XLogP of 3.33, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 89416029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).