tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C61H95N7O25 — CID 16752420

About tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 16752420) has the molecular formula C61H95N7O25 and a molecular weight of 1326.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• PubChem CID: 16752420
• Molecular Formula: C61H95N7O25
• Molecular Weight: 1326.45 g/mol
• Exact Mass: 1325.64
• IUPAC Name: tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]3O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3NC(=O)OC(C)(C)C)O[C@@H]2CN2C(=O)c3ccccc3C2=O)[C@H](NC(=O)OC(C)(C)C)[C@@H]2O[C@@H]21
• InChI: InChI=1S/C61H95N7O25/c1-56(2,3)88-50(75)62-24-31-37(70)38(71)34(66-54(79)92-60(13,14)15)47(81-31)85-40-30(65-53(78)91-59(10,11)12)23-29(64-52(77)90-58(7,8)9)36(69)44(40)87-49-39(72)41(33(83-49)26-68-45(73)27-21-19-20-22-28(27)46(68)74)86-48-35(67-55(80)93-61(16,17)18)43-42(84-43)32(82-48)25-63-51(76)89-57(4,5)6/h19-22,29-44,47-49,69-72H,23-26H2,1-18H3,(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)/t29-,30+,31-,32+,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43+,44-,47-,48-,49+/m1/s1
• InChIKey: BPFUEESRFNPLMP-MEAPGGQFSA-N
• XLogP: 2.85
• TPSA: 416.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 16752420) is tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@H]3O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3NC(=O)OC(C)(C)C)O[C@@H]2CN2C(=O)c3ccccc3C2=O)[C@H](NC(=O)OC(C)(C)C)[C@@H]2O[C@@H]21.

What is the InChIKey of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The InChIKey is BPFUEESRFNPLMP-MEAPGGQFSA-N. The full InChI is InChI=1S/C61H95N7O25/c1-56(2,3)88-50(75)62-24-31-37(70)38(71)34(66-54(79)92-60(13,14)15)47(81-31)85-40-30(65-53(78)91-59(10,11)12)23-29(64-52(77)90-58(7,8)9)36(69)44(40)87-49-39(72)41(33(83-49)26-68-45(73)27-21-19-20-22-28(27)46(68)74)86-48-35(67-55(80)93-61(16,17)18)43-42(84-43)32(82-48)25-63-51(76)89-57(4,5)6/h19-22,29-44,47-49,69-72H,23-26H2,1-18H3,(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)/t29-,30+,31-,32+,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43+,44-,47-,48-,49+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 1326.45 g/mol, XLogP of 2.85, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,3R,4S,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxy-4-[[(1R,2S,4R,5R,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxolan-2-yl]oxy-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 16752420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).