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

C52H84N8O20S — CID 129288484

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

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 129288484) has the molecular formula C52H84N8O20S and a molecular weight of 1173.35 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]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,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 129288484
• Molecular Formula: C52H84N8O20S
• Molecular Weight: 1173.35 g/mol
• Exact Mass: 1172.55
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]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](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN(C)S(=O)(=O)c4ccccc4[N+](=O)[O-])=CC[C@H]3N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C52H84N8O20S/c1-47(2,3)76-42(63)54-30-25-31(55-43(64)77-48(4,5)6)38(75-40-36(62)39(52(16,68)27-73-40)59(18)46(67)80-51(13,14)15)35(61)34(30)37-29(53-41(56-44(65)78-49(7,8)9)57-45(66)79-50(10,11)12)24-23-28(74-37)26-58(17)81(71,72)33-22-20-19-21-32(33)60(69)70/h19-23,29-31,34-40,61-62,68H,24-27H2,1-18H3,(H,54,63)(H,55,64)(H2,53,56,57,65,66)/t29-,30+,31-,34?,35+,36-,37?,38+,39-,40-,52+/m1/s1
• InChIKey: VHZGLUZSVYJGJL-LFOHURNJSA-N
• XLogP: 4.92
• TPSA: 364.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.35
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]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,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 129288484) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]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,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]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,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]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](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN(C)S(=O)(=O)c4ccccc4[N+](=O)[O-])=CC[C@H]3N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]2O)OC[C@]1(C)O.

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

The InChIKey is VHZGLUZSVYJGJL-LFOHURNJSA-N. The full InChI is InChI=1S/C52H84N8O20S/c1-47(2,3)76-42(63)54-30-25-31(55-43(64)77-48(4,5)6)38(75-40-36(62)39(52(16,68)27-73-40)59(18)46(67)80-51(13,14)15)35(61)34(30)37-29(53-41(56-44(65)78-49(7,8)9)57-45(66)79-50(10,11)12)24-23-28(74-37)26-58(17)81(71,72)33-22-20-19-21-32(33)60(69)70/h19-23,29-31,34-40,61-62,68H,24-27H2,1-18H3,(H,54,63)(H,55,64)(H2,53,56,57,65,66)/t29-,30+,31-,34?,35+,36-,37?,38+,39-,40-,52+/m1/s1.

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

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 1173.35 g/mol, XLogP of 4.92, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 129288484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).