tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate

C163H206Cl2F4N14O35S4 — CID 157425880

IUPACtert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate
SMILESCOc1ccc2nc(C(F)F)c3c(c2c1Cl)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.COc1ccc2nc(CO)c3c(c2c1Cl)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C1)CC2(F)F.Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C41H51ClF2N4O9S.C41H53ClN4O10S.C41H51F2N3O8S.C40H51N3O8S/c1-38(2,3)56-29(49)19-23-11-9-7-6-8-10-12-24-20-41(24,37(52)47-58(53,54)39(4)17-18-39)46-35(50)27-21-40(22-48(27)36(23)51)16-15-25-30-26(13-14-28(55-5)31(30)42)45-32(34(43)44)33(25)57-40;1-38(2,3)55-31(48)19-24-11-9-7-6-8-10-12-25-20-41(25,37(51)45-57(52,53)39(4)17-18-39)44-35(49)29-21-40(23-46(29)36(24)50)16-15-26-32-27(13-14-30(54-5)33(32)42)43-28(22-47)34(26)56-40;1-25-34-33(28-15-11-12-16-29(28)44-25)41(42,43)23-39(54-34)21-30-31(47)22-40(36(50)45-55(51,52)38(5)17-18-38)20-27(40)14-10-8-6-7-9-13-26(35(49)46(30)24-39)19-32(48)53-37(2,3)4;1-25-35-30(29-14-10-11-15-31(29)41-25)18-19-39(51-35)22-32-33(44)23-40(37(47)42-52(48,49)28-16-17-28)21-27(40)13-9-7-5-6-8-12-26(36(46)43(32)24-39)20-34(45)50-38(2,3)4/h10,12-14,23-24,27,34H,6-9,11,15-22H2,1-5H3,(H,46,50)(H,47,52);10,12-14,24-25,29,47H,6-9,11,15-23H2,1-5H3,(H,44,49)(H,45,51);10-12,14-16,26-27,30H,6-9,13,17-24H2,1-5H3,(H,45,50);9-11,13-15,26-28,32H,5-8,12,16-24H2,1-4H3,(H,42,47)/b2*12-10-;14-10-;13-9-/t23-,24-,27+,40-,41-;24-,25-,29+,40-,41-;26-,27-,30+,39+,40-;26-,27-,32+,39-,40-/m1111/s1
InChIKeyBPYKRZQDJYVNDY-DOSIGZMISA-N
MW3196.67 g/mol
LogP23.28
Rot. Bonds24

About tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate (PubChem CID 157425880) has the molecular formula C163H206Cl2F4N14O35S4 and a molecular weight of 3196.67 g/mol. Its IUPAC name is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate
PubChem CID157425880
Molecular FormulaC163H206Cl2F4N14O35S4
Molecular Weight3196.67 g/mol
Exact Mass3193.30
IUPAC Nametert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate
SMILESCOc1ccc2nc(C(F)F)c3c(c2c1Cl)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.COc1ccc2nc(CO)c3c(c2c1Cl)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C1)CC2(F)F.Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C41H51ClF2N4O9S.C41H53ClN4O10S.C41H51F2N3O8S.C40H51N3O8S/c1-38(2,3)56-29(49)19-23-11-9-7-6-8-10-12-24-20-41(24,37(52)47-58(53,54)39(4)17-18-39)46-35(50)27-21-40(22-48(27)36(23)51)16-15-25-30-26(13-14-28(55-5)31(30)42)45-32(34(43)44)33(25)57-40;1-38(2,3)55-31(48)19-24-11-9-7-6-8-10-12-25-20-41(25,37(51)45-57(52,53)39(4)17-18-39)44-35(49)29-21-40(23-46(29)36(24)50)16-15-26-32-27(13-14-30(54-5)33(32)42)43-28(22-47)34(26)56-40;1-25-34-33(28-15-11-12-16-29(28)44-25)41(42,43)23-39(54-34)21-30-31(47)22-40(36(50)45-55(51,52)38(5)17-18-38)20-27(40)14-10-8-6-7-9-13-26(35(49)46(30)24-39)19-32(48)53-37(2,3)4;1-25-35-30(29-14-10-11-15-31(29)41-25)18-19-39(51-35)22-32-33(44)23-40(37(47)42-52(48,49)28-16-17-28)21-27(40)13-9-7-5-6-8-12-26(36(46)43(32)24-39)20-34(45)50-38(2,3)4/h10,12-14,23-24,27,34H,6-9,11,15-22H2,1-5H3,(H,46,50)(H,47,52);10,12-14,24-25,29,47H,6-9,11,15-23H2,1-5H3,(H,44,49)(H,45,51);10-12,14-16,26-27,30H,6-9,13,17-24H2,1-5H3,(H,45,50);9-11,13-15,26-28,32H,5-8,12,16-24H2,1-4H3,(H,42,47)/b2*12-10-;14-10-;13-9-/t23-,24-,27+,40-,41-;24-,25-,29+,40-,41-;26-,27-,30+,39+,40-;26-,27-,32+,39-,40-/m1111/s1
InChIKeyBPYKRZQDJYVNDY-DOSIGZMISA-N
XLogP23.28
TPSA658.91 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003196.67
LogP ≤ 523.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate (CID 157425880) is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate is COc1ccc2nc(C(F)F)c3c(c2c1Cl)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.COc1ccc2nc(CO)c3c(c2c1Cl)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.Cc1nc2ccccc2c2c1O[C@@]1(C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C1)CC2(F)F.Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate?
The InChIKey is BPYKRZQDJYVNDY-DOSIGZMISA-N. The full InChI is InChI=1S/C41H51ClF2N4O9S.C41H53ClN4O10S.C41H51F2N3O8S.C40H51N3O8S/c1-38(2,3)56-29(49)19-23-11-9-7-6-8-10-12-24-20-41(24,37(52)47-58(53,54)39(4)17-18-39)46-35(50)27-21-40(22-48(27)36(23)51)16-15-25-30-26(13-14-28(55-5)31(30)42)45-32(34(43)44)33(25)57-40;1-38(2,3)55-31(48)19-24-11-9-7-6-8-10-12-25-20-41(25,37(51)45-57(52,53)39(4)17-18-39)44-35(49)29-21-40(23-46(29)36(24)50)16-15-26-32-27(13-14-30(54-5)33(32)42)43-28(22-47)34(26)56-40;1-25-34-33(28-15-11-12-16-29(28)44-25)41(42,43)23-39(54-34)21-30-31(47)22-40(36(50)45-55(51,52)38(5)17-18-38)20-27(40)14-10-8-6-7-9-13-26(35(49)46(30)24-39)19-32(48)53-37(2,3)4;1-25-35-30(29-14-10-11-15-31(29)41-25)18-19-39(51-35)22-32-33(44)23-40(37(47)42-52(48,49)28-16-17-28)21-27(40)13-9-7-5-6-8-12-26(36(46)43(32)24-39)20-34(45)50-38(2,3)4/h10,12-14,23-24,27,34H,6-9,11,15-22H2,1-5H3,(H,46,50)(H,47,52);10,12-14,24-25,29,47H,6-9,11,15-23H2,1-5H3,(H,44,49)(H,45,51);10-12,14-16,26-27,30H,6-9,13,17-24H2,1-5H3,(H,45,50);9-11,13-15,26-28,32H,5-8,12,16-24H2,1-4H3,(H,42,47)/b2*12-10-;14-10-;13-9-/t23-,24-,27+,40-,41-;24-,25-,29+,40-,41-;26-,27-,30+,39+,40-;26-,27-,32+,39-,40-/m1111/s1.
What are the key properties of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate?
tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate has a molecular weight of 3196.67 g/mol, XLogP of 23.28, 24 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-10-chloro-5-(hydroxymethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-4'-(cyclopropylsulfonylcarbamoyl)-5-methyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate is sourced from PubChem (CID 157425880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).