[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid

C197H240Cl3F7N16O32P4S4 — CID 161303878

IUPAC[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(C)cccc6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C50H64FN4O8PS.C49H60ClF2N4O8PS.2C49H58ClF2N4O8PS/c1-30(2)52-49-54-41(29-65-49)40-24-45(37-20-21-44(61-5)32(4)47(37)53-40)62-36-23-42-43(56)26-50(64(59,60)28-38-31(3)14-13-19-39(38)51)25-34(50)16-10-8-6-7-9-15-33(48(58)55(42)27-36)22-46(57)63-35-17-11-12-18-35;3*1-28(2)53-48-55-38(27-66-48)37-22-42(34-17-19-41(62-4)44(50)46(34)54-37)63-33-21-39-40(57)24-49(65(60,61)26-35-36(51)18-16-29(3)45(35)52)23-31(49)13-9-7-5-6-8-12-30(47(59)56(39)25-33)20-43(58)64-32-14-10-11-15-32/h13-14,19-21,24,29-30,33-36,42H,6-12,15-18,22-23,25-28H2,1-5H3,(H,52,54)(H,59,60);16-19,22,27-28,30-33,39H,5-15,20-21,23-26H2,1-4H3,(H,53,55)(H,60,61);2*9,13,16-19,22,27-28,30-33,39H,5-8,10-12,14-15,20-21,23-26H2,1-4H3,(H,53,55)(H,60,61)/b;;2*13-9-/t33-,34-,36-,42+,50-;3*30-,31-,33-,39+,49-/m1111/s1
InChIKeyVHZCISIWDOJJTA-JJLKCRNLSA-N
MW3835.68 g/mol
LogP43.87
Rot. Bonds48

About [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid

[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid (PubChem CID 161303878) has the molecular formula C197H240Cl3F7N16O32P4S4 and a molecular weight of 3835.68 g/mol. Its IUPAC name is [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
PubChem CID161303878
Molecular FormulaC197H240Cl3F7N16O32P4S4
Molecular Weight3835.68 g/mol
Exact Mass3831.44
IUPAC Name[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(C)cccc6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
InChIInChI=1S/C50H64FN4O8PS.C49H60ClF2N4O8PS.2C49H58ClF2N4O8PS/c1-30(2)52-49-54-41(29-65-49)40-24-45(37-20-21-44(61-5)32(4)47(37)53-40)62-36-23-42-43(56)26-50(64(59,60)28-38-31(3)14-13-19-39(38)51)25-34(50)16-10-8-6-7-9-15-33(48(58)55(42)27-36)22-46(57)63-35-17-11-12-18-35;3*1-28(2)53-48-55-38(27-66-48)37-22-42(34-17-19-41(62-4)44(50)46(34)54-37)63-33-21-39-40(57)24-49(65(60,61)26-35-36(51)18-16-29(3)45(35)52)23-31(49)13-9-7-5-6-8-12-30(47(59)56(39)25-33)20-43(58)64-32-14-10-11-15-32/h13-14,19-21,24,29-30,33-36,42H,6-12,15-18,22-23,25-28H2,1-5H3,(H,52,54)(H,59,60);16-19,22,27-28,30-33,39H,5-15,20-21,23-26H2,1-4H3,(H,53,55)(H,60,61);2*9,13,16-19,22,27-28,30-33,39H,5-8,10-12,14-15,20-21,23-26H2,1-4H3,(H,53,55)(H,60,61)/b;;2*13-9-/t33-,34-,36-,42+,50-;3*30-,31-,33-,39+,49-/m1111/s1
InChIKeyVHZCISIWDOJJTA-JJLKCRNLSA-N
XLogP43.87
TPSA629.00 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds48
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003835.68
LogP ≤ 543.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Analyze [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid with MolForge

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Related Compounds

[(1S,4R,6R,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid
CID 58212587
[(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
CID 58214971
(3-chloro-2,6-difluorophenyl)methyl-[(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid
CID 58212613
[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
CID 58214967
[(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
CID 58214944
[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 123813143
[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(4,4-dimethyl-2-oxopentyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 123615669
[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 123761667
[(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 58212598
[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid
CID 123980534
[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid
CID 123438388
[(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 91499730

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?
The IUPAC name of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid (CID 161303878) is [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid.
What is the SMILES notation for [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?
The canonical SMILES for [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(C)cccc6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(C)c6F)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.
What is the InChIKey of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?
The InChIKey is VHZCISIWDOJJTA-JJLKCRNLSA-N. The full InChI is InChI=1S/C50H64FN4O8PS.C49H60ClF2N4O8PS.2C49H58ClF2N4O8PS/c1-30(2)52-49-54-41(29-65-49)40-24-45(37-20-21-44(61-5)32(4)47(37)53-40)62-36-23-42-43(56)26-50(64(59,60)28-38-31(3)14-13-19-39(38)51)25-34(50)16-10-8-6-7-9-15-33(48(58)55(42)27-36)22-46(57)63-35-17-11-12-18-35;3*1-28(2)53-48-55-38(27-66-48)37-22-42(34-17-19-41(62-4)44(50)46(34)54-37)63-33-21-39-40(57)24-49(65(60,61)26-35-36(51)18-16-29(3)45(35)52)23-31(49)13-9-7-5-6-8-12-30(47(59)56(39)25-33)20-43(58)64-32-14-10-11-15-32/h13-14,19-21,24,29-30,33-36,42H,6-12,15-18,22-23,25-28H2,1-5H3,(H,52,54)(H,59,60);16-19,22,27-28,30-33,39H,5-15,20-21,23-26H2,1-4H3,(H,53,55)(H,60,61);2*9,13,16-19,22,27-28,30-33,39H,5-8,10-12,14-15,20-21,23-26H2,1-4H3,(H,53,55)(H,60,61)/b;;2*13-9-/t33-,34-,36-,42+,50-;3*30-,31-,33-,39+,49-/m1111/s1.
What are the key properties of [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?
[(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid has a molecular weight of 3835.68 g/mol, XLogP of 43.87, 48 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid;bis([(1S,4R,6S,7Z,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluoro-3-methylphenyl)methyl]phosphinic acid);[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 161303878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).