[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane

C158H204N12O51P4S4 — CID 158177684

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane
SMILESC.C.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(N)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.CCO
InChIInChI=1S/C48H54N3O13PS.C42H50N3O13PS.C36H46N3O13PS.C28H40N3O11PS.C2H6O.2CH4/c1-34(2)29-51(66(56,57)41-24-22-38(23-25-41)61-33-65(55,63-39-14-8-4-9-15-39)64-40-16-10-5-11-17-40)30-44(52)43(50-48(54)62-45-32-59-46-42(45)26-27-58-46)28-35-18-20-37(21-19-35)49-47(53)60-31-36-12-6-3-7-13-36;1-30(2)24-44(25-39(46)38(23-31-13-15-34(16-14-31)45(48)49)43-42(47)58-40-28-54-41-37(40)21-22-53-41)60(51,52)36-19-17-35(18-20-36)55-29-59(50,56-26-32-9-5-3-6-10-32)57-27-33-11-7-4-8-12-33;1-24(2)19-39(54(46,47)29-14-12-28(13-15-29)51-23-53(43,44)45)20-32(40)31(38-36(42)52-33-22-49-34-30(33)16-17-48-34)18-25-8-10-27(11-9-25)37-35(41)50-21-26-6-4-3-5-7-26;1-18(2)14-31(44(37,38)22-9-7-21(8-10-22)41-17-43(34,35)36)15-25(32)24(13-19-3-5-20(29)6-4-19)30-28(33)42-26-16-40-27-23(26)11-12-39-27;1-2-3;;/h3-25,34,42-46,52H,26-33H2,1-2H3,(H,49,53)(H,50,54);3-20,30,37-41,46H,21-29H2,1-2H3,(H,43,47);3-15,24,30-34,40H,16-23H2,1-2H3,(H,37,41)(H,38,42)(H2,43,44,45);3-10,18,23-27,32H,11-17,29H2,1-2H3,(H,30,33)(H2,34,35,36);3H,2H2,1H3;2*1H4/t42-,43-,44+,45-,46+;37-,38-,39+,40-,41+;30-,31-,32+,33-,34+;23-,24-,25+,26-,27+;;;/m0000.../s1
InChIKeyFYEUEDJEDBARTL-SOKQHHEWSA-N
MW3339.57 g/mol
LogP22.11
Rot. Bonds73

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane (PubChem CID 158177684) has the molecular formula C158H204N12O51P4S4 and a molecular weight of 3339.57 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-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane
PubChem CID158177684
Molecular FormulaC158H204N12O51P4S4
Molecular Weight3339.57 g/mol
Exact Mass3337.16
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane
SMILESC.C.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(N)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.CCO
InChIInChI=1S/C48H54N3O13PS.C42H50N3O13PS.C36H46N3O13PS.C28H40N3O11PS.C2H6O.2CH4/c1-34(2)29-51(66(56,57)41-24-22-38(23-25-41)61-33-65(55,63-39-14-8-4-9-15-39)64-40-16-10-5-11-17-40)30-44(52)43(50-48(54)62-45-32-59-46-42(45)26-27-58-46)28-35-18-20-37(21-19-35)49-47(53)60-31-36-12-6-3-7-13-36;1-30(2)24-44(25-39(46)38(23-31-13-15-34(16-14-31)45(48)49)43-42(47)58-40-28-54-41-37(40)21-22-53-41)60(51,52)36-19-17-35(18-20-36)55-29-59(50,56-26-32-9-5-3-6-10-32)57-27-33-11-7-4-8-12-33;1-24(2)19-39(54(46,47)29-14-12-28(13-15-29)51-23-53(43,44)45)20-32(40)31(38-36(42)52-33-22-49-34-30(33)16-17-48-34)18-25-8-10-27(11-9-25)37-35(41)50-21-26-6-4-3-5-7-26;1-18(2)14-31(44(37,38)22-9-7-21(8-10-22)41-17-43(34,35)36)15-25(32)24(13-19-3-5-20(29)6-4-19)30-28(33)42-26-16-40-27-23(26)11-12-39-27;1-2-3;;/h3-25,34,42-46,52H,26-33H2,1-2H3,(H,49,53)(H,50,54);3-20,30,37-41,46H,21-29H2,1-2H3,(H,43,47);3-15,24,30-34,40H,16-23H2,1-2H3,(H,37,41)(H,38,42)(H2,43,44,45);3-10,18,23-27,32H,11-17,29H2,1-2H3,(H,30,33)(H2,34,35,36);3H,2H2,1H3;2*1H4/t42-,43-,44+,45-,46+;37-,38-,39+,40-,41+;30-,31-,32+,33-,34+;23-,24-,25+,26-,27+;;;/m0000.../s1
InChIKeyFYEUEDJEDBARTL-SOKQHHEWSA-N
XLogP22.11
TPSA846.69 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds73
Heavy Atoms229
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003339.57
LogP ≤ 522.11
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane?
The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane (CID 158177684) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane.
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-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane?
The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane is C.C.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(N)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(O)O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(NC(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.CCO.
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-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane?
The InChIKey is FYEUEDJEDBARTL-SOKQHHEWSA-N. The full InChI is InChI=1S/C48H54N3O13PS.C42H50N3O13PS.C36H46N3O13PS.C28H40N3O11PS.C2H6O.2CH4/c1-34(2)29-51(66(56,57)41-24-22-38(23-25-41)61-33-65(55,63-39-14-8-4-9-15-39)64-40-16-10-5-11-17-40)30-44(52)43(50-48(54)62-45-32-59-46-42(45)26-27-58-46)28-35-18-20-37(21-19-35)49-47(53)60-31-36-12-6-3-7-13-36;1-30(2)24-44(25-39(46)38(23-31-13-15-34(16-14-31)45(48)49)43-42(47)58-40-28-54-41-37(40)21-22-53-41)60(51,52)36-19-17-35(18-20-36)55-29-59(50,56-26-32-9-5-3-6-10-32)57-27-33-11-7-4-8-12-33;1-24(2)19-39(54(46,47)29-14-12-28(13-15-29)51-23-53(43,44)45)20-32(40)31(38-36(42)52-33-22-49-34-30(33)16-17-48-34)18-25-8-10-27(11-9-25)37-35(41)50-21-26-6-4-3-5-7-26;1-18(2)14-31(44(37,38)22-9-7-21(8-10-22)41-17-43(34,35)36)15-25(32)24(13-19-3-5-20(29)6-4-19)30-28(33)42-26-16-40-27-23(26)11-12-39-27;1-2-3;;/h3-25,34,42-46,52H,26-33H2,1-2H3,(H,49,53)(H,50,54);3-20,30,37-41,46H,21-29H2,1-2H3,(H,43,47);3-15,24,30-34,40H,16-23H2,1-2H3,(H,37,41)(H,38,42)(H2,43,44,45);3-10,18,23-27,32H,11-17,29H2,1-2H3,(H,30,33)(H2,34,35,36);3H,2H2,1H3;2*1H4/t42-,43-,44+,45-,46+;37-,38-,39+,40-,41+;30-,31-,32+,33-,34+;23-,24-,25+,26-,27+;;;/m0000.../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-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane has a molecular weight of 3339.57 g/mol, XLogP of 22.11, 73 rotatable bonds, 16 hydrogen bond donors, and 48 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-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-nitrophenyl)butan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-[4-(phenylmethoxycarbonylamino)phenyl]butyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid;benzyl N-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl]carbamate;ethanol;methane is sourced from PubChem (CID 158177684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).