tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C156H211Cl2F3N14O40S4 — CID 158487852

IUPACtert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c2n1.CCOc1cc2c(Cl)cccc2c(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(F)(F)F)C(C)(C)C)C2)n1.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(CCC#N)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nncc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C40H54ClN3O10S.C40H54N4O10S.C39H51ClF3N3O10S.C37H52N4O10S/c1-6-51-33-21-32(28-15-12-16-29(41)35(28)42-33)52-27-20-30-31(45)23-40(37(48)43-55(49,50)54-39(5)17-18-39)22-26(40)14-11-9-7-8-10-13-25(36(47)44(30)24-27)19-34(46)53-38(2,3)4;1-9-26-22-40(26,36(48)43-55(49,50)54-39(15-16-39)14-10-17-41)23-32(45)31-20-28(52-34-29-12-11-27(51-8)19-25(29)13-18-42-34)24-44(31)35(47)30(37(2,3)4)21-33(46)53-38(5,6)7;1-9-22-19-38(22,34(50)45-57(51,52)56-37(8)14-15-37)20-29(47)28-16-23(54-32-24-12-11-13-27(40)25(24)17-30(44-32)53-10-2)21-46(28)33(49)26(35(3,4)5)18-31(48)55-36(6,7)39(41,42)43;1-10-23-18-37(23,33(45)40-52(46,47)51-36(8)13-14-36)19-29(42)28-16-25(49-31-26-12-11-24(48-9)15-22(26)20-38-39-31)21-41(28)32(44)27(34(2,3)4)17-30(43)50-35(5,6)7/h12,15-16,21,25-27,30H,6-11,13-14,17-20,22-24H2,1-5H3,(H,43,48);11-13,18-19,26,28,30-31H,9-10,14-16,20-24H2,1-8H3,(H,43,48);11-13,17,22-23,26,28H,9-10,14-16,18-21H2,1-8H3,(H,45,50);11-12,15,20,23,25,27-28H,10,13-14,16-19,21H2,1-9H3,(H,40,45)/t25-,26-,27-,30+,40-;26-,28-,30-,31+,40-;22-,23-,26-,28+,38-;23-,25-,27-,28+,37-/m1111/s1
InChIKeyHIHZHBSQCUZXOX-NQASGIPBSA-N
MW3178.63 g/mol
LogP23.76
Rot. Bonds56

About tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158487852) has the molecular formula C156H211Cl2F3N14O40S4 and a molecular weight of 3178.63 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID158487852
Molecular FormulaC156H211Cl2F3N14O40S4
Molecular Weight3178.63 g/mol
Exact Mass3175.31
IUPAC Nametert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)OC5(C)CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c2n1.CCOc1cc2c(Cl)cccc2c(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(F)(F)F)C(C)(C)C)C2)n1.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(CCC#N)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nncc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C40H54ClN3O10S.C40H54N4O10S.C39H51ClF3N3O10S.C37H52N4O10S/c1-6-51-33-21-32(28-15-12-16-29(41)35(28)42-33)52-27-20-30-31(45)23-40(37(48)43-55(49,50)54-39(5)17-18-39)22-26(40)14-11-9-7-8-10-13-25(36(47)44(30)24-27)19-34(46)53-38(2,3)4;1-9-26-22-40(26,36(48)43-55(49,50)54-39(15-16-39)14-10-17-41)23-32(45)31-20-28(52-34-29-12-11-27(51-8)19-25(29)13-18-42-34)24-44(31)35(47)30(37(2,3)4)21-33(46)53-38(5,6)7;1-9-22-19-38(22,34(50)45-57(51,52)56-37(8)14-15-37)20-29(47)28-16-23(54-32-24-12-11-13-27(40)25(24)17-30(44-32)53-10-2)21-46(28)33(49)26(35(3,4)5)18-31(48)55-36(6,7)39(41,42)43;1-10-23-18-37(23,33(45)40-52(46,47)51-36(8)13-14-36)19-29(42)28-16-25(49-31-26-12-11-24(48-9)15-22(26)20-38-39-31)21-41(28)32(44)27(34(2,3)4)17-30(43)50-35(5,6)7/h12,15-16,21,25-27,30H,6-11,13-14,17-20,22-24H2,1-5H3,(H,43,48);11-13,18-19,26,28,30-31H,9-10,14-16,20-24H2,1-8H3,(H,43,48);11-13,17,22-23,26,28H,9-10,14-16,18-21H2,1-8H3,(H,45,50);11-12,15,20,23,25,27-28H,10,13-14,16-19,21H2,1-9H3,(H,40,45)/t25-,26-,27-,30+,40-;26-,28-,30-,31+,40-;22-,23-,26-,28+,38-;23-,25-,27-,28+,37-/m1111/s1
InChIKeyHIHZHBSQCUZXOX-NQASGIPBSA-N
XLogP23.76
TPSA706.68 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds56
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003178.63
LogP ≤ 523.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Analyze tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158487852) is tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]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)OC5(C)CC5)C[C@H]4CCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2cccc(Cl)c2n1.CCOc1cc2c(Cl)cccc2c(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(F)(F)F)C(C)(C)C)C2)n1.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(CCC#N)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nncc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is HIHZHBSQCUZXOX-NQASGIPBSA-N. The full InChI is InChI=1S/C40H54ClN3O10S.C40H54N4O10S.C39H51ClF3N3O10S.C37H52N4O10S/c1-6-51-33-21-32(28-15-12-16-29(41)35(28)42-33)52-27-20-30-31(45)23-40(37(48)43-55(49,50)54-39(5)17-18-39)22-26(40)14-11-9-7-8-10-13-25(36(47)44(30)24-27)19-34(46)53-38(2,3)4;1-9-26-22-40(26,36(48)43-55(49,50)54-39(15-16-39)14-10-17-41)23-32(45)31-20-28(52-34-29-12-11-27(51-8)19-25(29)13-18-42-34)24-44(31)35(47)30(37(2,3)4)21-33(46)53-38(5,6)7;1-9-22-19-38(22,34(50)45-57(51,52)56-37(8)14-15-37)20-29(47)28-16-23(54-32-24-12-11-13-27(40)25(24)17-30(44-32)53-10-2)21-46(28)33(49)26(35(3,4)5)18-31(48)55-36(6,7)39(41,42)43;1-10-23-18-37(23,33(45)40-52(46,47)51-36(8)13-14-36)19-29(42)28-16-25(49-31-26-12-11-24(48-9)15-22(26)20-38-39-31)21-41(28)32(44)27(34(2,3)4)17-30(43)50-35(5,6)7/h12,15-16,21,25-27,30H,6-11,13-14,17-20,22-24H2,1-5H3,(H,43,48);11-13,18-19,26,28,30-31H,9-10,14-16,20-24H2,1-8H3,(H,43,48);11-13,17,22-23,26,28H,9-10,14-16,18-21H2,1-8H3,(H,45,50);11-12,15,20,23,25,27-28H,10,13-14,16-19,21H2,1-9H3,(H,40,45)/t25-,26-,27-,30+,40-;26-,28-,30-,31+,40-;22-,23-,26-,28+,38-;23-,25-,27-,28+,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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl 2-[(1S,4R,6R,14R,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 3178.63 g/mol, XLogP of 23.76, 56 rotatable bonds, 4 hydrogen bond donors, and 46 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-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-14-yl]acetate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-[[1-(2-cyanoethyl)cyclopropyl]oxysulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyphthalazin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-3-[(2S,4R)-4-(5-chloro-3-ethoxyisoquinolin-1-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158487852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).