[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate

C69H82N8O25S2 — CID 158358147

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate (PubChem CID 158358147) has the molecular formula C69H82N8O25S2 and a molecular weight of 1487.58 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate
• PubChem CID: 158358147
• Molecular Formula: C69H82N8O25S2
• Molecular Weight: 1487.58 g/mol
• Exact Mass: 1486.48
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OC(=O)NCCn2ccnc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H39N3O14S.C34H43N5O11S/c1-21(2)17-37(53(44,45)26-11-12-30-31(16-26)49-20-48-30)18-29(39)28(36-34(40)52-32-19-47-33-27(32)13-14-46-33)15-22-3-7-24(8-4-22)50-35(41)51-25-9-5-23(6-10-25)38(42)43;1-22(2)17-39(51(43,44)25-7-8-29-30(16-25)48-21-47-29)18-28(40)27(37-34(42)50-31-19-46-32-26(31)9-14-45-32)15-23-3-5-24(6-4-23)49-33(41)36-11-13-38-12-10-35-20-38/h3-12,16,21,27-29,32-33,39H,13-15,17-20H2,1-2H3,(H,36,40);3-8,10,12,16,20,22,26-28,31-32,40H,9,11,13-15,17-19,21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-,29+,32-,33+;26-,27-,28+,31-,32+/m00/s1
• InChIKey: GTDDFSMZXLCKAC-VAVAUOCLSA-N
• XLogP: 6.51
• TPSA: 400.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate (CID 158358147) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OC(=O)NCCn2ccnc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate?

The InChIKey is GTDDFSMZXLCKAC-VAVAUOCLSA-N. The full InChI is InChI=1S/C35H39N3O14S.C34H43N5O11S/c1-21(2)17-37(53(44,45)26-11-12-30-31(16-26)49-20-48-30)18-29(39)28(36-34(40)52-32-19-47-33-27(32)13-14-46-33)15-22-3-7-24(8-4-22)50-35(41)51-25-9-5-23(6-10-25)38(42)43;1-22(2)17-39(51(43,44)25-7-8-29-30(16-25)48-21-47-29)18-28(40)27(37-34(42)50-31-19-46-32-26(31)9-14-45-32)15-23-3-5-24(6-4-23)49-33(41)36-11-13-38-12-10-35-20-38/h3-12,16,21,27-29,32-33,39H,13-15,17-20H2,1-2H3,(H,36,40);3-8,10,12,16,20,22,26-28,31-32,40H,9,11,13-15,17-19,21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-,29+,32-,33+;26-,27-,28+,31-,32+/m00/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate has a molecular weight of 1487.58 g/mol, XLogP of 6.51, 29 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(2-imidazol-1-ylethylcarbamoyloxy)phenyl]butan-2-yl]carbamate;[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 158358147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).