tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C150H204F4N14O40S4 — CID 157360241

IUPACtert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[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)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)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](Oc2nccc3cc(OC(F)(F)F)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCF)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C38H50F3N3O10S.C38H52FN3O10S.C37H53N5O10S.C37H49N3O10S/c1-9-23-19-37(23,33(48)43-55(49,50)54-36(8)13-14-36)20-29(45)28-17-25(21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)7)51-31-26-11-10-24(52-38(39,40)41)16-22(26)12-15-42-31;1-35(2,3)28(19-31(44)51-36(4,5)6)33(45)42-22-26(50-32-27-10-9-25(49-8)17-23(27)12-16-40-32)18-29(42)30(43)21-38(20-24(38)11-15-39)34(46)41-53(47,48)52-37(7)13-14-37;1-10-11-23-20-37(23,32(45)41-53(47,48)52-36(8)15-16-36)40-29(43)27-19-25(50-30-26-13-12-24(49-9)18-22(26)14-17-38-30)21-42(27)31(44)28(34(2,3)4)39-33(46)51-35(5,6)7;1-7-24-19-37(24,34(44)39-51(45,46)50-36(5)13-14-36)20-30(41)29-17-26(48-32-27-11-10-25(47-6)16-23(27)12-15-38-32)21-40(29)33(43)28(22-8-9-22)18-31(42)49-35(2,3)4/h10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);9-10,12,16-17,24,26,28-29H,11,13-15,18-22H2,1-8H3,(H,41,46);12-14,17-18,23,25,27-28H,10-11,15-16,19-21H2,1-9H3,(H,39,46)(H,40,43)(H,41,45);10-12,15-16,22,24,26,28-29H,7-9,13-14,17-21H2,1-6H3,(H,39,44)/t23-,25+,27-,28+,37-;24-,26-,28-,29+,38-;23-,25-,27+,28-,37-;24-,26-,28+,29+,37-/m1111/s1
InChIKeyBIOASCKSQZNKBH-WCLOSGLMSA-N
MW3047.60 g/mol
LogP20.21
Rot. Bonds57

About tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 157360241) has the molecular formula C150H204F4N14O40S4 and a molecular weight of 3047.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID157360241
Molecular FormulaC150H204F4N14O40S4
Molecular Weight3047.60 g/mol
Exact Mass3045.32
IUPAC Nametert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[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)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)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](Oc2nccc3cc(OC(F)(F)F)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCF)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C38H50F3N3O10S.C38H52FN3O10S.C37H53N5O10S.C37H49N3O10S/c1-9-23-19-37(23,33(48)43-55(49,50)54-36(8)13-14-36)20-29(45)28-17-25(21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)7)51-31-26-11-10-24(52-38(39,40)41)16-22(26)12-15-42-31;1-35(2,3)28(19-31(44)51-36(4,5)6)33(45)42-22-26(50-32-27-10-9-25(49-8)17-23(27)12-16-40-32)18-29(42)30(43)21-38(20-24(38)11-15-39)34(46)41-53(47,48)52-37(7)13-14-37;1-10-11-23-20-37(23,32(45)41-53(47,48)52-36(8)15-16-36)40-29(43)27-19-25(50-30-26-13-12-24(49-9)18-22(26)14-17-38-30)21-42(27)31(44)28(34(2,3)4)39-33(46)51-35(5,6)7;1-7-24-19-37(24,34(44)39-51(45,46)50-36(5)13-14-36)20-30(41)29-17-26(48-32-27-11-10-25(47-6)16-23(27)12-15-38-32)21-40(29)33(43)28(22-8-9-22)18-31(42)49-35(2,3)4/h10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);9-10,12,16-17,24,26,28-29H,11,13-15,18-22H2,1-8H3,(H,41,46);12-14,17-18,23,25,27-28H,10-11,15-16,19-21H2,1-9H3,(H,39,46)(H,40,43)(H,41,45);10-12,15-16,22,24,26,28-29H,7-9,13-14,17-21H2,1-6H3,(H,39,44)/t23-,25+,27-,28+,37-;24-,26-,28-,29+,38-;23-,25-,27+,28-,37-;24-,26-,28+,29+,37-/m1111/s1
InChIKeyBIOASCKSQZNKBH-WCLOSGLMSA-N
XLogP20.21
TPSA694.06 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds57
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003047.60
LogP ≤ 520.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25212739
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopentyl-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
CID 25213239
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25213715
tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 25214174
tert-butyl N-[(1R)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 25214175
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 25214438
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
CID 25214703
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 25214959
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25215202
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25215437
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-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
CID 25215670
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(2,2-difluoroethoxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57785071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 157360241) is tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[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)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)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](Oc2nccc3cc(OC(F)(F)F)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCF)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1.
What is the InChIKey of tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BIOASCKSQZNKBH-WCLOSGLMSA-N. The full InChI is InChI=1S/C38H50F3N3O10S.C38H52FN3O10S.C37H53N5O10S.C37H49N3O10S/c1-9-23-19-37(23,33(48)43-55(49,50)54-36(8)13-14-36)20-29(45)28-17-25(21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)7)51-31-26-11-10-24(52-38(39,40)41)16-22(26)12-15-42-31;1-35(2,3)28(19-31(44)51-36(4,5)6)33(45)42-22-26(50-32-27-10-9-25(49-8)17-23(27)12-16-40-32)18-29(42)30(43)21-38(20-24(38)11-15-39)34(46)41-53(47,48)52-37(7)13-14-37;1-10-11-23-20-37(23,32(45)41-53(47,48)52-36(8)15-16-36)40-29(43)27-19-25(50-30-26-13-12-24(49-9)18-22(26)14-17-38-30)21-42(27)31(44)28(34(2,3)4)39-33(46)51-35(5,6)7;1-7-24-19-37(24,34(44)39-51(45,46)50-36(5)13-14-36)20-30(41)29-17-26(48-32-27-11-10-25(47-6)16-23(27)12-15-38-32)21-40(29)33(43)28(22-8-9-22)18-31(42)49-35(2,3)4/h10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);9-10,12,16-17,24,26,28-29H,11,13-15,18-22H2,1-8H3,(H,41,46);12-14,17-18,23,25,27-28H,10-11,15-16,19-21H2,1-9H3,(H,39,46)(H,40,43)(H,41,45);10-12,15-16,22,24,26,28-29H,7-9,13-14,17-21H2,1-6H3,(H,39,44)/t23-,25+,27-,28+,37-;24-,26-,28-,29+,38-;23-,25-,27+,28-,37-;24-,26-,28+,29+,37-/m1111/s1.
What are the key properties of tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3047.60 g/mol, XLogP of 20.21, 57 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyclopropyl-4-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4S)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-[6-(trifluoromethoxy)isoquinolin-1-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-(2-fluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157360241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).