tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C154H211F3N14O41S4 — CID 158020941

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C(=O)OC)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C39H53N3O12S.C39H55N3O9S.C38H50F3N3O10S.C38H53N5O10S/c1-10-24-20-38(24,34(46)41-55(48,49)54-39(14-15-39)35(47)51-9)21-30(43)29-18-26(52-32-27-12-11-25(50-8)17-23(27)13-16-40-32)22-42(29)33(45)28(36(2,3)4)19-31(44)53-37(5,6)7;1-10-25-20-39(25,35(46)41-52(47,48)51-38(8)14-15-38)22-32(44)31-19-28(50-33-29-12-11-27(49-9)17-24(29)13-16-40-33)23-42(31)34(45)30(37(5,6)7)18-26(43)21-36(2,3)4;1-9-23-19-37(23,33(48)43-55(49,50)54-36(7)13-14-36)20-29(45)28-17-25(52-31-26-11-10-24(51-8)16-22(26)12-15-42-31)21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)38(39,40)41;1-7-25-21-38(25,34(46)42-54(48,49)53-37(5)16-17-37)41-31(44)29-20-27(51-32-28-14-13-26(50-6)19-24(28)15-18-39-32)22-43(29)33(45)30(23-11-9-8-10-12-23)40-35(47)52-36(2,3)4/h11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,41,46);11-13,16-17,25,28,30-31H,10,14-15,18-23H2,1-9H3,(H,41,46);10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);13-15,18-19,23,25,27,29-30H,7-12,16-17,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,28-,29+,38-;25-,28-,30-,31+,39-;23-,25-,27-,28+,37-;25-,27-,29+,30+,38-/m1111/s1
InChIKeyFGBAJMQVHAWPEI-MNBULDIESA-N
MW3099.70 g/mol
LogP20.51
Rot. Bonds58

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158020941) has the molecular formula C154H211F3N14O41S4 and a molecular weight of 3099.70 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID158020941
Molecular FormulaC154H211F3N14O41S4
Molecular Weight3099.70 g/mol
Exact Mass3097.37
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C(=O)OC)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C39H53N3O12S.C39H55N3O9S.C38H50F3N3O10S.C38H53N5O10S/c1-10-24-20-38(24,34(46)41-55(48,49)54-39(14-15-39)35(47)51-9)21-30(43)29-18-26(52-32-27-12-11-25(50-8)17-23(27)13-16-40-32)22-42(29)33(45)28(36(2,3)4)19-31(44)53-37(5,6)7;1-10-25-20-39(25,35(46)41-52(47,48)51-38(8)14-15-38)22-32(44)31-19-28(50-33-29-12-11-27(49-9)17-24(29)13-16-40-33)23-42(31)34(45)30(37(5,6)7)18-26(43)21-36(2,3)4;1-9-23-19-37(23,33(48)43-55(49,50)54-36(7)13-14-36)20-29(45)28-17-25(52-31-26-11-10-24(51-8)16-22(26)12-15-42-31)21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)38(39,40)41;1-7-25-21-38(25,34(46)42-54(48,49)53-37(5)16-17-37)41-31(44)29-20-27(51-32-28-14-13-26(50-6)19-24(28)15-18-39-32)22-43(29)33(45)30(23-11-9-8-10-12-23)40-35(47)52-36(2,3)4/h11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,41,46);11-13,16-17,25,28,30-31H,10,14-15,18-23H2,1-9H3,(H,41,46);10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);13-15,18-19,23,25,27,29-30H,7-12,16-17,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,28-,29+,38-;25-,28-,30-,31+,39-;23-,25-,27-,28+,37-;25-,27-,29+,30+,38-/m1111/s1
InChIKeyFGBAJMQVHAWPEI-MNBULDIESA-N
XLogP20.51
TPSA711.13 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds58
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003099.70
LogP ≤ 520.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158020941) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C(=O)OC)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is FGBAJMQVHAWPEI-MNBULDIESA-N. The full InChI is InChI=1S/C39H53N3O12S.C39H55N3O9S.C38H50F3N3O10S.C38H53N5O10S/c1-10-24-20-38(24,34(46)41-55(48,49)54-39(14-15-39)35(47)51-9)21-30(43)29-18-26(52-32-27-12-11-25(50-8)17-23(27)13-16-40-32)22-42(29)33(45)28(36(2,3)4)19-31(44)53-37(5,6)7;1-10-25-20-39(25,35(46)41-52(47,48)51-38(8)14-15-38)22-32(44)31-19-28(50-33-29-12-11-27(49-9)17-24(29)13-16-40-33)23-42(31)34(45)30(37(5,6)7)18-26(43)21-36(2,3)4;1-9-23-19-37(23,33(48)43-55(49,50)54-36(7)13-14-36)20-29(45)28-17-25(52-31-26-11-10-24(51-8)16-22(26)12-15-42-31)21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)38(39,40)41;1-7-25-21-38(25,34(46)42-54(48,49)53-37(5)16-17-37)41-31(44)29-20-27(51-32-28-14-13-26(50-6)19-24(28)15-18-39-32)22-43(29)33(45)30(23-11-9-8-10-12-23)40-35(47)52-36(2,3)4/h11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,41,46);11-13,16-17,25,28,30-31H,10,14-15,18-23H2,1-9H3,(H,41,46);10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);13-15,18-19,23,25,27,29-30H,7-12,16-17,20-22H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,28-,29+,38-;25-,28-,30-,31+,39-;23-,25-,27-,28+,37-;25-,27-,29+,30+,38-/m1111/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 3099.70 g/mol, XLogP of 20.51, 58 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate;methyl 1-[[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamoyloxy]cyclopropane-1-carboxylate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).