cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C153H204Cl4F6N20O40S4 — CID 158001451

IUPACcyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C(F)(F)F)CCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C(F)(F)F)CCCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C)CCCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3CCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1
InChIInChI=1S/C39H51ClF3N5O10S.C39H54ClN5O10S.C38H49ClF3N5O10S.C37H50ClN5O10S/c1-7-22-20-38(22,33(51)47-59(53,54)58-36(6)16-17-36)46-31(49)26-18-23(56-27-19-28(55-8-2)44-29-24(27)12-11-13-25(29)40)21-48(26)32(50)30(35(3,4)5)45-34(52)57-37(39(41,42)43)14-9-10-15-37;1-8-23-21-39(23,34(48)44-56(50,51)55-38(7)17-18-38)43-32(46)27-19-24(53-28-20-29(52-9-2)41-30-25(28)13-12-14-26(30)40)22-45(27)33(47)31(36(3,4)5)42-35(49)54-37(6)15-10-11-16-37;1-7-21-19-37(21,32(50)46-58(52,53)57-35(6)15-16-35)45-30(48)25-17-22(55-26-18-27(54-8-2)43-28-23(26)11-9-12-24(28)39)20-47(25)31(49)29(34(3,4)5)44-33(51)56-36(13-10-14-36)38(40,41)42;1-7-21-19-37(21,33(46)42-54(48,49)53-36(6)15-16-36)41-31(44)26-17-23(51-27-18-28(50-8-2)39-29-24(27)13-10-14-25(29)38)20-43(26)32(45)30(35(3,4)5)40-34(47)52-22-11-9-12-22/h11-13,19,22-23,26,30H,7-10,14-18,20-21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51);12-14,20,23-24,27,31H,8-11,15-19,21-22H2,1-7H3,(H,42,49)(H,43,46)(H,44,48);9,11-12,18,21-22,25,29H,7-8,10,13-17,19-20H2,1-6H3,(H,44,51)(H,45,48)(H,46,50);10,13-14,18,21-23,26,30H,7-9,11-12,15-17,19-20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23-,26+,30-,38-;23-,24-,27+,31-,39-;21-,22-,25+,29-,37-;21-,23-,26+,30-,37-/m1111/s1
InChIKeyFDUAVTVCSQOSFT-AVXKUBFSSA-N
MW3347.48 g/mol
LogP21.21
Rot. Bonds56

About cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158001451) has the molecular formula C153H204Cl4F6N20O40S4 and a molecular weight of 3347.48 g/mol. Its IUPAC name is cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID158001451
Molecular FormulaC153H204Cl4F6N20O40S4
Molecular Weight3347.48 g/mol
Exact Mass3343.21
IUPAC Namecyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C(F)(F)F)CCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C(F)(F)F)CCCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C)CCCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3CCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1
InChIInChI=1S/C39H51ClF3N5O10S.C39H54ClN5O10S.C38H49ClF3N5O10S.C37H50ClN5O10S/c1-7-22-20-38(22,33(51)47-59(53,54)58-36(6)16-17-36)46-31(49)26-18-23(56-27-19-28(55-8-2)44-29-24(27)12-11-13-25(29)40)21-48(26)32(50)30(35(3,4)5)45-34(52)57-37(39(41,42)43)14-9-10-15-37;1-8-23-21-39(23,34(48)44-56(50,51)55-38(7)17-18-38)43-32(46)27-19-24(53-28-20-29(52-9-2)41-30-25(28)13-12-14-26(30)40)22-45(27)33(47)31(36(3,4)5)42-35(49)54-37(6)15-10-11-16-37;1-7-21-19-37(21,32(50)46-58(52,53)57-35(6)15-16-35)45-30(48)25-17-22(55-26-18-27(54-8-2)43-28-23(26)11-9-12-24(28)39)20-47(25)31(49)29(34(3,4)5)44-33(51)56-36(13-10-14-36)38(40,41)42;1-7-21-19-37(21,33(46)42-54(48,49)53-36(6)15-16-36)41-31(44)26-17-23(51-27-18-28(50-8-2)39-29-24(27)13-10-14-25(29)38)20-43(26)32(45)30(35(3,4)5)40-34(47)52-22-11-9-12-22/h11-13,19,22-23,26,30H,7-10,14-18,20-21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51);12-14,20,23-24,27,31H,8-11,15-19,21-22H2,1-7H3,(H,42,49)(H,43,46)(H,44,48);9,11-12,18,21-22,25,29H,7-8,10,13-17,19-20H2,1-6H3,(H,44,51)(H,45,48)(H,46,50);10,13-14,18,21-23,26,30H,7-9,11-12,15-17,19-20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23-,26+,30-,38-;23-,24-,27+,31-,39-;21-,22-,25+,29-,37-;21-,23-,26+,30-,37-/m1111/s1
InChIKeyFDUAVTVCSQOSFT-AVXKUBFSSA-N
XLogP21.21
TPSA766.24 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds56
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003347.48
LogP ≤ 521.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158001451) is cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C(F)(F)F)CCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C(F)(F)F)CCCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3(C)CCCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC3CCC3)C(C)(C)C)C2)c2cccc(Cl)c2n1.
What is the InChIKey of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FDUAVTVCSQOSFT-AVXKUBFSSA-N. The full InChI is InChI=1S/C39H51ClF3N5O10S.C39H54ClN5O10S.C38H49ClF3N5O10S.C37H50ClN5O10S/c1-7-22-20-38(22,33(51)47-59(53,54)58-36(6)16-17-36)46-31(49)26-18-23(56-27-19-28(55-8-2)44-29-24(27)12-11-13-25(29)40)21-48(26)32(50)30(35(3,4)5)45-34(52)57-37(39(41,42)43)14-9-10-15-37;1-8-23-21-39(23,34(48)44-56(50,51)55-38(7)17-18-38)43-32(46)27-19-24(53-28-20-29(52-9-2)41-30-25(28)13-12-14-26(30)40)22-45(27)33(47)31(36(3,4)5)42-35(49)54-37(6)15-10-11-16-37;1-7-21-19-37(21,32(50)46-58(52,53)57-35(6)15-16-35)45-30(48)25-17-22(55-26-18-27(54-8-2)43-28-23(26)11-9-12-24(28)39)20-47(25)31(49)29(34(3,4)5)44-33(51)56-36(13-10-14-36)38(40,41)42;1-7-21-19-37(21,33(46)42-54(48,49)53-36(6)15-16-36)41-31(44)26-17-23(51-27-18-28(50-8-2)39-29-24(27)13-10-14-25(29)38)20-43(26)32(45)30(35(3,4)5)40-34(47)52-22-11-9-12-22/h11-13,19,22-23,26,30H,7-10,14-18,20-21H2,1-6H3,(H,45,52)(H,46,49)(H,47,51);12-14,20,23-24,27,31H,8-11,15-19,21-22H2,1-7H3,(H,42,49)(H,43,46)(H,44,48);9,11-12,18,21-22,25,29H,7-8,10,13-17,19-20H2,1-6H3,(H,44,51)(H,45,48)(H,46,50);10,13-14,18,21-23,26,30H,7-9,11-12,15-17,19-20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23-,26+,30-,38-;23-,24-,27+,31-,39-;21-,22-,25+,29-,37-;21-,23-,26+,30-,37-/m1111/s1.
What are the key properties of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3347.48 g/mol, XLogP of 21.21, 56 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[1-(trifluoromethyl)cyclopentyl] N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158001451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).