tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C154H198Cl4F12N12O39S4 — CID 158185565

IUPACtert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c2n1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(CCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C39H51ClF3N3O9S.C39H52ClN3O10S.C38H46ClF6N3O10S.C38H49ClF3N3O10S/c1-8-22-19-38(22,35(50)45-56(51,52)55-24-12-13-24)20-30(47)29-17-25(21-46(29)34(49)27(36(2,3)4)18-32(48)54-37(5,6)7)53-31-16-23(14-15-39(41,42)43)44-33-26(31)10-9-11-28(33)40;1-5-50-33-20-32(28-14-11-15-29(40)35(28)41-33)51-27-19-30-31(44)22-39(37(47)42-54(48,49)53-26-16-17-26)21-25(39)13-10-8-6-7-9-12-24(36(46)43(30)23-27)18-34(45)52-38(2,3)4;1-7-20-16-36(20,33(52)47-59(53,54)58-21-11-12-21)17-27(49)26-13-22(56-28-15-29(55-19-37(40,41)42)46-31-23(28)9-8-10-25(31)39)18-48(26)32(51)24(34(2,3)4)14-30(50)57-35(5,6)38(43,44)45;1-8-21-17-37(21,34(49)44-56(50,51)55-22-12-13-22)18-28(46)27-14-23(19-45(27)33(48)25(35(2,3)4)15-31(47)54-36(5,6)7)53-29-16-30(52-20-38(40,41)42)43-32-24(29)10-9-11-26(32)39/h9-11,16,22,24-25,27,29H,8,12-15,17-21H2,1-7H3,(H,45,50);11,14-15,20,24-27,30H,5-10,12-13,16-19,21-23H2,1-4H3,(H,42,47);8-10,15,20-22,24,26H,7,11-14,16-19H2,1-6H3,(H,47,52);9-11,16,21-23,25,27H,8,12-15,17-20H2,1-7H3,(H,44,49)/t22-,25-,27-,29+,38-;24-,25-,27-,30+,39-;20-,22-,24-,26+,36-;21-,23-,25-,27+,37-/m1111/s1
InChIKeyFZCGFSYXMBVLNP-YIOZDCDVSA-N
MW3339.38 g/mol
LogP26.79
Rot. Bonds56

About tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158185565) has the molecular formula C154H198Cl4F12N12O39S4 and a molecular weight of 3339.38 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID158185565
Molecular FormulaC154H198Cl4F12N12O39S4
Molecular Weight3339.38 g/mol
Exact Mass3335.13
IUPAC Nametert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c2n1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(CCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C39H51ClF3N3O9S.C39H52ClN3O10S.C38H46ClF6N3O10S.C38H49ClF3N3O10S/c1-8-22-19-38(22,35(50)45-56(51,52)55-24-12-13-24)20-30(47)29-17-25(21-46(29)34(49)27(36(2,3)4)18-32(48)54-37(5,6)7)53-31-16-23(14-15-39(41,42)43)44-33-26(31)10-9-11-28(33)40;1-5-50-33-20-32(28-14-11-15-29(40)35(28)41-33)51-27-19-30-31(44)22-39(37(47)42-54(48,49)53-26-16-17-26)21-25(39)13-10-8-6-7-9-12-24(36(46)43(30)23-27)18-34(45)52-38(2,3)4;1-7-20-16-36(20,33(52)47-59(53,54)58-21-11-12-21)17-27(49)26-13-22(56-28-15-29(55-19-37(40,41)42)46-31-23(28)9-8-10-25(31)39)18-48(26)32(51)24(34(2,3)4)14-30(50)57-35(5,6)38(43,44)45;1-8-21-17-37(21,34(49)44-56(50,51)55-22-12-13-22)18-28(46)27-14-23(19-45(27)33(48)25(35(2,3)4)15-31(47)54-36(5,6)7)53-29-16-30(52-20-38(40,41)42)43-32-24(29)10-9-11-26(32)39/h9-11,16,22,24-25,27,29H,8,12-15,17-21H2,1-7H3,(H,45,50);11,14-15,20,24-27,30H,5-10,12-13,16-19,21-23H2,1-4H3,(H,42,47);8-10,15,20-22,24,26H,7,11-14,16-19H2,1-6H3,(H,47,52);9-11,16,21-23,25,27H,8,12-15,17-20H2,1-7H3,(H,44,49)/t22-,25-,27-,29+,38-;24-,25-,27-,30+,39-;20-,22-,24-,26+,36-;21-,23-,25-,27+,37-/m1111/s1
InChIKeyFZCGFSYXMBVLNP-YIOZDCDVSA-N
XLogP26.79
TPSA660.77 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds56
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003339.38
LogP ≤ 526.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

Analyze tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158185565) is tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is CCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c2n1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(CCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.
What is the InChIKey of tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is FZCGFSYXMBVLNP-YIOZDCDVSA-N. The full InChI is InChI=1S/C39H51ClF3N3O9S.C39H52ClN3O10S.C38H46ClF6N3O10S.C38H49ClF3N3O10S/c1-8-22-19-38(22,35(50)45-56(51,52)55-24-12-13-24)20-30(47)29-17-25(21-46(29)34(49)27(36(2,3)4)18-32(48)54-37(5,6)7)53-31-16-23(14-15-39(41,42)43)44-33-26(31)10-9-11-28(33)40;1-5-50-33-20-32(28-14-11-15-29(40)35(28)41-33)51-27-19-30-31(44)22-39(37(47)42-54(48,49)53-26-16-17-26)21-25(39)13-10-8-6-7-9-12-24(36(46)43(30)23-27)18-34(45)52-38(2,3)4;1-7-20-16-36(20,33(52)47-59(53,54)58-21-11-12-21)17-27(49)26-13-22(56-28-15-29(55-19-37(40,41)42)46-31-23(28)9-8-10-25(31)39)18-48(26)32(51)24(34(2,3)4)14-30(50)57-35(5,6)38(43,44)45;1-8-21-17-37(21,34(49)44-56(50,51)55-22-12-13-22)18-28(46)27-14-23(19-45(27)33(48)25(35(2,3)4)15-31(47)54-36(5,6)7)53-29-16-30(52-20-38(40,41)42)43-32-24(29)10-9-11-26(32)39/h9-11,16,22,24-25,27,29H,8,12-15,17-21H2,1-7H3,(H,45,50);11,14-15,20,24-27,30H,5-10,12-13,16-19,21-23H2,1-4H3,(H,42,47);8-10,15,20-22,24,26H,7,11-14,16-19H2,1-6H3,(H,47,52);9-11,16,21-23,25,27H,8,12-15,17-20H2,1-7H3,(H,44,49)/t22-,25-,27-,29+,38-;24-,25-,27-,30+,39-;20-,22-,24-,26+,36-;21-,23-,25-,27+,37-/m1111/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 3339.38 g/mol, XLogP of 26.79, 56 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-(cyclopropyloxysulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-4-[8-chloro-2-(3,3,3-trifluoropropyl)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-[8-chloro-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158185565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).