tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate

C154H210Br2ClF3N16O41S4 — CID 159074581

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2)c2ccc(OC)c(Br)c2n1.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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C40H56BrN3O11S.C39H52F3N3O9S.C38H52BrN5O11S.C37H50ClN5O10S/c1-11-23-20-40(23,36(48)43-56(49,50)55-39(9)15-16-39)21-28(45)27-17-24(22-44(27)35(47)26(37(3,4)5)18-32(46)54-38(6,7)8)53-30-19-31(52-12-2)42-34-25(30)13-14-29(51-10)33(34)41;1-9-24-19-38(24,34(49)44-55(50,51)54-37(7)13-14-37)21-31(47)30-18-27(53-32-28-11-10-26(52-8)16-23(28)12-15-43-32)22-45(30)33(48)29(35(2,3)4)17-25(46)20-36(5,6)39(40,41)42;1-11-21-19-38(21,33(47)43-56(49,50)55-37(9)15-16-37)42-31(45)24-17-22(20-44(24)32(46)30(35(3,4)5)41-34(48)54-36(6,7)8)53-26-18-27(52-12-2)40-29-23(26)13-14-25(51-10)28(29)39;1-10-21-19-37(21,32(46)42-54(48,49)53-36(9)15-16-36)41-30(44)25-17-22(51-26-18-27(50-11-2)39-28-23(26)13-12-14-24(28)38)20-43(25)31(45)29(34(3,4)5)40-33(47)52-35(6,7)8/h13-14,19,23-24,26-27H,11-12,15-18,20-22H2,1-10H3,(H,43,48);10-12,15-16,24,27,29-30H,9,13-14,17-22H2,1-8H3,(H,44,49);11,13-14,18,21-22,24,30H,1,12,15-17,19-20H2,2-10H3,(H,41,48)(H,42,45)(H,43,47);10,12-14,18,21-22,25,29H,1,11,15-17,19-20H2,2-9H3,(H,40,47)(H,41,44)(H,42,46)/t23-,24-,26-,27+,40-;24-,27-,29-,30+,38-;21-,22-,24+,30-,38-;21-,22-,25+,29-,37-/m1111/s1
InChIKeyKABYFIBWBZOARJ-OISDNHNHSA-N
MW3321.97 g/mol
LogP22.20
Rot. Bonds59

About tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate (PubChem CID 159074581) has the molecular formula C154H210Br2ClF3N16O41S4 and a molecular weight of 3321.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate
PubChem CID159074581
Molecular FormulaC154H210Br2ClF3N16O41S4
Molecular Weight3321.97 g/mol
Exact Mass3317.17
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2)c2ccc(OC)c(Br)c2n1.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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C40H56BrN3O11S.C39H52F3N3O9S.C38H52BrN5O11S.C37H50ClN5O10S/c1-11-23-20-40(23,36(48)43-56(49,50)55-39(9)15-16-39)21-28(45)27-17-24(22-44(27)35(47)26(37(3,4)5)18-32(46)54-38(6,7)8)53-30-19-31(52-12-2)42-34-25(30)13-14-29(51-10)33(34)41;1-9-24-19-38(24,34(49)44-55(50,51)54-37(7)13-14-37)21-31(47)30-18-27(53-32-28-11-10-26(52-8)16-23(28)12-15-43-32)22-45(30)33(48)29(35(2,3)4)17-25(46)20-36(5,6)39(40,41)42;1-11-21-19-38(21,33(47)43-56(49,50)55-37(9)15-16-37)42-31(45)24-17-22(20-44(24)32(46)30(35(3,4)5)41-34(48)54-36(6,7)8)53-26-18-27(52-12-2)40-29-23(26)13-14-25(51-10)28(29)39;1-10-21-19-37(21,32(46)42-54(48,49)53-36(9)15-16-36)41-30(44)25-17-22(51-26-18-27(50-11-2)39-28-23(26)13-12-14-24(28)38)20-43(25)31(45)29(34(3,4)5)40-33(47)52-35(6,7)8/h13-14,19,23-24,26-27H,11-12,15-18,20-22H2,1-10H3,(H,43,48);10-12,15-16,24,27,29-30H,9,13-14,17-22H2,1-8H3,(H,44,49);11,13-14,18,21-22,24,30H,1,12,15-17,19-20H2,2-10H3,(H,41,48)(H,42,45)(H,43,47);10,12-14,18,21-22,25,29H,1,11,15-17,19-20H2,2-9H3,(H,40,47)(H,41,44)(H,42,46)/t23-,24-,26-,27+,40-;24-,27-,29-,30+,38-;21-,22-,24+,30-,38-;21-,22-,25+,29-,37-/m1111/s1
InChIKeyKABYFIBWBZOARJ-OISDNHNHSA-N
XLogP22.20
TPSA727.35 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds59
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003321.97
LogP ≤ 522.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate (CID 159074581) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C2)c2ccc(OC)c(Br)c2n1.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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate?
The InChIKey is KABYFIBWBZOARJ-OISDNHNHSA-N. The full InChI is InChI=1S/C40H56BrN3O11S.C39H52F3N3O9S.C38H52BrN5O11S.C37H50ClN5O10S/c1-11-23-20-40(23,36(48)43-56(49,50)55-39(9)15-16-39)21-28(45)27-17-24(22-44(27)35(47)26(37(3,4)5)18-32(46)54-38(6,7)8)53-30-19-31(52-12-2)42-34-25(30)13-14-29(51-10)33(34)41;1-9-24-19-38(24,34(49)44-55(50,51)54-37(7)13-14-37)21-31(47)30-18-27(53-32-28-11-10-26(52-8)16-23(28)12-15-43-32)22-45(30)33(48)29(35(2,3)4)17-25(46)20-36(5,6)39(40,41)42;1-11-21-19-38(21,33(47)43-56(49,50)55-37(9)15-16-37)42-31(45)24-17-22(20-44(24)32(46)30(35(3,4)5)41-34(48)54-36(6,7)8)53-26-18-27(52-12-2)40-29-23(26)13-14-25(51-10)28(29)39;1-10-21-19-37(21,32(46)42-54(48,49)53-36(9)15-16-36)41-30(44)25-17-22(51-26-18-27(50-11-2)39-28-23(26)13-12-14-24(28)38)20-43(25)31(45)29(34(3,4)5)40-33(47)52-35(6,7)8/h13-14,19,23-24,26-27H,11-12,15-18,20-22H2,1-10H3,(H,43,48);10-12,15-16,24,27,29-30H,9,13-14,17-22H2,1-8H3,(H,44,49);11,13-14,18,21-22,24,30H,1,12,15-17,19-20H2,2-10H3,(H,41,48)(H,42,45)(H,43,47);10,12-14,18,21-22,25,29H,1,11,15-17,19-20H2,2-9H3,(H,40,47)(H,41,44)(H,42,46)/t23-,24-,26-,27+,40-;24-,27-,29-,30+,38-;21-,22-,24+,30-,38-;21-,22-,25+,29-,37-/m1111/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate?
tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate has a molecular weight of 3321.97 g/mol, XLogP of 22.20, 59 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (3S)-3-[(2S,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) N-[(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7,7,7-trifluoro-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropanecarbonyl]sulfamate is sourced from PubChem (CID 159074581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).