tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C165H204F3N21O37S4 — CID 157052616

IUPACtert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(N(C)C)cc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1
InChIInChI=1S/C44H56N6O9S.C43H50F3N5O10S.C42H51N5O9S.C36H47N5O9S/c1-43(2,3)59-42(54)46-35-13-11-9-7-8-10-12-29-25-44(29,41(53)48-60(55,56)33-19-20-33)47-38(51)37-24-32(26-50(37)40(35)52)58-39-34-21-18-31(57-6)22-28(34)23-36(45-39)27-14-16-30(17-15-27)49(4)5;1-41(2,3)61-40(55)48-33-11-9-7-5-6-8-10-27-23-42(27,39(54)50-62(56,57)31-17-18-31)49-36(52)35-22-30(24-51(35)38(33)53)59-37-32-19-16-29(58-4)20-26(32)21-34(47-37)25-12-14-28(15-13-25)60-43(44,45)46;1-41(2,3)56-40(51)44-33-16-12-7-5-6-11-15-28-24-42(28,39(50)46-57(52,53)31-18-19-31)45-36(48)35-23-30(25-47(35)38(33)49)55-37-32-20-17-29(54-4)21-27(32)22-34(43-37)26-13-9-8-10-14-26;1-35(2,3)50-34(45)38-28-11-9-7-5-6-8-10-23-20-36(23,33(44)40-51(46,47)26-13-14-26)39-30(42)29-19-25(21-41(29)32(28)43)49-31-27-15-12-24(48-4)18-22(27)16-17-37-31/h10,12,14-18,21-23,29,32-33,35,37H,7-9,11,13,19-20,24-26H2,1-6H3,(H,46,54)(H,47,51)(H,48,53);8,10,12-16,19-21,27,30-31,33,35H,5-7,9,11,17-18,22-24H2,1-4H3,(H,48,55)(H,49,52)(H,50,54);8-11,13-15,17,20-22,28,30-31,33,35H,5-7,12,16,18-19,23-25H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);8,10,12,15-18,23,25-26,28-29H,5-7,9,11,13-14,19-21H2,1-4H3,(H,38,45)(H,39,42)(H,40,44)/b12-10-;10-8-;15-11-;10-8-/t29?,32?,35-,37-,44+;27?,30?,33-,35-,42+;28?,30?,33-,35-,42+;23?,25?,28-,29-,36+/m0000/s1
InChIKeyAAJRAVGZCALUOG-CLVFXBLOSA-N
MW3258.82 g/mol
LogP19.92
Rot. Bonds33

About tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 157052616) has the molecular formula C165H204F3N21O37S4 and a molecular weight of 3258.82 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID157052616
Molecular FormulaC165H204F3N21O37S4
Molecular Weight3258.82 g/mol
Exact Mass3256.36
IUPAC Nametert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(N(C)C)cc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1
InChIInChI=1S/C44H56N6O9S.C43H50F3N5O10S.C42H51N5O9S.C36H47N5O9S/c1-43(2,3)59-42(54)46-35-13-11-9-7-8-10-12-29-25-44(29,41(53)48-60(55,56)33-19-20-33)47-38(51)37-24-32(26-50(37)40(35)52)58-39-34-21-18-31(57-6)22-28(34)23-36(45-39)27-14-16-30(17-15-27)49(4)5;1-41(2,3)61-40(55)48-33-11-9-7-5-6-8-10-27-23-42(27,39(54)50-62(56,57)31-17-18-31)49-36(52)35-22-30(24-51(35)38(33)53)59-37-32-19-16-29(58-4)20-26(32)21-34(47-37)25-12-14-28(15-13-25)60-43(44,45)46;1-41(2,3)56-40(51)44-33-16-12-7-5-6-11-15-28-24-42(28,39(50)46-57(52,53)31-18-19-31)45-36(48)35-23-30(25-47(35)38(33)49)55-37-32-20-17-29(54-4)21-27(32)22-34(43-37)26-13-9-8-10-14-26;1-35(2,3)50-34(45)38-28-11-9-7-5-6-8-10-23-20-36(23,33(44)40-51(46,47)26-13-14-26)39-30(42)29-19-25(21-41(29)32(28)43)49-31-27-15-12-24(48-4)18-22(27)16-17-37-31/h10,12,14-18,21-23,29,32-33,35,37H,7-9,11,13,19-20,24-26H2,1-6H3,(H,46,54)(H,47,51)(H,48,53);8,10,12-16,19-21,27,30-31,33,35H,5-7,9,11,17-18,22-24H2,1-4H3,(H,48,55)(H,49,52)(H,50,54);8-11,13-15,17,20-22,28,30-31,33,35H,5-7,12,16,18-19,23-25H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);8,10,12,15-18,23,25-26,28-29H,5-7,9,11,13-14,19-21H2,1-4H3,(H,38,45)(H,39,42)(H,40,44)/b12-10-;10-8-;15-11-;10-8-/t29?,32?,35-,37-,44+;27?,30?,33-,35-,42+;28?,30?,33-,35-,42+;23?,25?,28-,29-,36+/m0000/s1
InChIKeyAAJRAVGZCALUOG-CLVFXBLOSA-N
XLogP19.92
TPSA741.79 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds33
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003258.82
LogP ≤ 519.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
CID 71005224
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[7-fluoro-6-(trideuteriomethoxy)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 162405718
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7E,11R,13R,14S,18R)-13-ethyl-18-[7-fluoro-6-(trideuteriomethoxy)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 168271127
Carbamic acid, [(1S)-1-[[(2S,4R)-2-[[[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[(6-methoxy-1-isoquinolinyl)oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl ester
CID 16075919
2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593946
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798508
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798518
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798546
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798568
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798626
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798675
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 157052616) is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(N(C)C)cc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1.COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is AAJRAVGZCALUOG-CLVFXBLOSA-N. The full InChI is InChI=1S/C44H56N6O9S.C43H50F3N5O10S.C42H51N5O9S.C36H47N5O9S/c1-43(2,3)59-42(54)46-35-13-11-9-7-8-10-12-29-25-44(29,41(53)48-60(55,56)33-19-20-33)47-38(51)37-24-32(26-50(37)40(35)52)58-39-34-21-18-31(57-6)22-28(34)23-36(45-39)27-14-16-30(17-15-27)49(4)5;1-41(2,3)61-40(55)48-33-11-9-7-5-6-8-10-27-23-42(27,39(54)50-62(56,57)31-17-18-31)49-36(52)35-22-30(24-51(35)38(33)53)59-37-32-19-16-29(58-4)20-26(32)21-34(47-37)25-12-14-28(15-13-25)60-43(44,45)46;1-41(2,3)56-40(51)44-33-16-12-7-5-6-11-15-28-24-42(28,39(50)46-57(52,53)31-18-19-31)45-36(48)35-23-30(25-47(35)38(33)49)55-37-32-20-17-29(54-4)21-27(32)22-34(43-37)26-13-9-8-10-14-26;1-35(2,3)50-34(45)38-28-11-9-7-5-6-8-10-23-20-36(23,33(44)40-51(46,47)26-13-14-26)39-30(42)29-19-25(21-41(29)32(28)43)49-31-27-15-12-24(48-4)18-22(27)16-17-37-31/h10,12,14-18,21-23,29,32-33,35,37H,7-9,11,13,19-20,24-26H2,1-6H3,(H,46,54)(H,47,51)(H,48,53);8,10,12-16,19-21,27,30-31,33,35H,5-7,9,11,17-18,22-24H2,1-4H3,(H,48,55)(H,49,52)(H,50,54);8-11,13-15,17,20-22,28,30-31,33,35H,5-7,12,16,18-19,23-25H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);8,10,12,15-18,23,25-26,28-29H,5-7,9,11,13-14,19-21H2,1-4H3,(H,38,45)(H,39,42)(H,40,44)/b12-10-;10-8-;15-11-;10-8-/t29?,32?,35-,37-,44+;27?,30?,33-,35-,42+;28?,30?,33-,35-,42+;23?,25?,28-,29-,36+/m0000/s1.
What are the key properties of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 3258.82 g/mol, XLogP of 19.92, 33 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-[4-(dimethylamino)phenyl]-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 157052616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).