(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid

C182H243N27O39S7 — CID 158462317

IUPAC(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CC/C=C\CCCCC[C@H](NC(=O)OC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(CN(C)S(=O)(=O)c5ccccc5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(CN(C)S(C)(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)O[C@H](CN5CCCC5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C48H61N7O10S2.C46H64N6O10S2.C45H59N7O9S.C43H59N7O10S2/c1-29(2)49-45-51-38(28-66-45)37-24-40(34-21-20-31(63-7)22-36(34)50-37)64-32-23-39-42(56)53-48(44(58)59)25-30(48)16-12-9-8-10-15-19-35(43(57)55(39)26-32)52-46(60)65-41(47(3,4)5)27-54(6)67(61,62)33-17-13-11-14-18-33;1-29(2)47-43-50-37(27-63-43)36-25-39(32-20-19-30(60-6)23-35(32)48-36)61-31-24-38-40(53)49-34(42(55)56)18-14-11-9-7-8-10-13-17-33(41(54)52(38)26-31)51-44(57)62-46(21-15-12-16-22-46)28-64(58,59)45(3,4)5;1-26(2)46-42-48-34(25-62-42)33-21-36(30-17-16-28(59-6)19-32(30)47-33)60-29-20-35-39(54)50-45(41(56)57)22-27(45)13-10-8-7-9-11-14-31(40(55)52(35)23-29)49-43(58)61-37(44(3,4)5)24-51-18-12-15-38(51)53;1-25(2)44-40-46-33(24-61-40)32-20-35(29-17-16-27(58-7)18-31(29)45-32)59-28-19-34-37(51)48-43(39(53)54)21-26(43)14-12-10-9-11-13-15-30(38(52)50(34)22-28)47-41(55)60-36(42(3,4)5)23-49(6)62(8,56)57/h11-14,16-18,20-22,24,28-30,32,35,39,41H,8-10,15,19,23,25-27H2,1-7H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59);9,11,19-20,23,25,27,29,31,33-34,38H,7-8,10,12-18,21-22,24,26,28H2,1-6H3,(H,47,50)(H,49,53)(H,51,57)(H,55,56);10,13,16-17,19,21,25-27,29,31,35,37H,7-9,11-12,14-15,18,20,22-24H2,1-6H3,(H,46,48)(H,49,58)(H,50,54)(H,56,57);12,14,16-18,20,24-26,28,30,34,36H,9-11,13,15,19,21-23H2,1-8H3,(H,44,46)(H,47,55)(H,48,51)(H,53,54)/b16-12-;11-9-;13-10-;14-12-/t30?,32-,35+,39+,41?,48-;31-,33+,34+,38+;27?,29-,31+,35+,37-,45-;26?,28-,30+,34+,36?,43-/m1111/s1
InChIKeyHFIGVMJLSNYVIN-HZPKWBLHSA-N
MW3657.56 g/mol
LogP25.83
Rot. Bonds47

About (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid (PubChem CID 158462317) has the molecular formula C182H243N27O39S7 and a molecular weight of 3657.56 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
PubChem CID158462317
Molecular FormulaC182H243N27O39S7
Molecular Weight3657.56 g/mol
Exact Mass3654.59
IUPAC Name(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CC/C=C\CCCCC[C@H](NC(=O)OC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(CN(C)S(=O)(=O)c5ccccc5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(CN(C)S(C)(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)O[C@H](CN5CCCC5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C48H61N7O10S2.C46H64N6O10S2.C45H59N7O9S.C43H59N7O10S2/c1-29(2)49-45-51-38(28-66-45)37-24-40(34-21-20-31(63-7)22-36(34)50-37)64-32-23-39-42(56)53-48(44(58)59)25-30(48)16-12-9-8-10-15-19-35(43(57)55(39)26-32)52-46(60)65-41(47(3,4)5)27-54(6)67(61,62)33-17-13-11-14-18-33;1-29(2)47-43-50-37(27-63-43)36-25-39(32-20-19-30(60-6)23-35(32)48-36)61-31-24-38-40(53)49-34(42(55)56)18-14-11-9-7-8-10-13-17-33(41(54)52(38)26-31)51-44(57)62-46(21-15-12-16-22-46)28-64(58,59)45(3,4)5;1-26(2)46-42-48-34(25-62-42)33-21-36(30-17-16-28(59-6)19-32(30)47-33)60-29-20-35-39(54)50-45(41(56)57)22-27(45)13-10-8-7-9-11-14-31(40(55)52(35)23-29)49-43(58)61-37(44(3,4)5)24-51-18-12-15-38(51)53;1-25(2)44-40-46-33(24-61-40)32-20-35(29-17-16-27(58-7)18-31(29)45-32)59-28-19-34-37(51)48-43(39(53)54)21-26(43)14-12-10-9-11-13-15-30(38(52)50(34)22-28)47-41(55)60-36(42(3,4)5)23-49(6)62(8,56)57/h11-14,16-18,20-22,24,28-30,32,35,39,41H,8-10,15,19,23,25-27H2,1-7H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59);9,11,19-20,23,25,27,29,31,33-34,38H,7-8,10,12-18,21-22,24,26,28H2,1-6H3,(H,47,50)(H,49,53)(H,51,57)(H,55,56);10,13,16-17,19,21,25-27,29,31,35,37H,7-9,11-12,14-15,18,20,22-24H2,1-6H3,(H,46,48)(H,49,58)(H,50,54)(H,56,57);12,14,16-18,20,24-26,28,30,34,36H,9-11,13,15,19,21-23H2,1-8H3,(H,44,46)(H,47,55)(H,48,51)(H,53,54)/b16-12-;11-9-;13-10-;14-12-/t30?,32-,35+,39+,41?,48-;31-,33+,34+,38+;27?,29-,31+,35+,37-,45-;26?,28-,30+,34+,36?,43-/m1111/s1
InChIKeyHFIGVMJLSNYVIN-HZPKWBLHSA-N
XLogP25.83
TPSA854.45 Ų
H-Bond Donors16
H-Bond Acceptors51
Rotatable Bonds47
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003657.56
LogP ≤ 525.83
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1051

Analyze (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid with MolForge

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Related Compounds

(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 160705105
(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 89340534
(1S,4R,6S,7Z,14R,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 23328345
(1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]carbamoylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 15975454
(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 159746723
(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 90817222
(3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
CID 59005322
(1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18-[7-methoxy-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-[7-methoxy-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]nonadecane-4-carboxylic acid;methane
CID 158591023
(1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 91465977
(1S,4R,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 23376937
(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid
CID 90735191
(3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
CID 90926571

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid (CID 158462317) is (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CC/C=C\CCCCC[C@H](NC(=O)OC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(CN(C)S(=O)(=O)c5ccccc5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(CN(C)S(C)(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)O[C@H](CN5CCCC5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.
What is the InChIKey of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid?
The InChIKey is HFIGVMJLSNYVIN-HZPKWBLHSA-N. The full InChI is InChI=1S/C48H61N7O10S2.C46H64N6O10S2.C45H59N7O9S.C43H59N7O10S2/c1-29(2)49-45-51-38(28-66-45)37-24-40(34-21-20-31(63-7)22-36(34)50-37)64-32-23-39-42(56)53-48(44(58)59)25-30(48)16-12-9-8-10-15-19-35(43(57)55(39)26-32)52-46(60)65-41(47(3,4)5)27-54(6)67(61,62)33-17-13-11-14-18-33;1-29(2)47-43-50-37(27-63-43)36-25-39(32-20-19-30(60-6)23-35(32)48-36)61-31-24-38-40(53)49-34(42(55)56)18-14-11-9-7-8-10-13-17-33(41(54)52(38)26-31)51-44(57)62-46(21-15-12-16-22-46)28-64(58,59)45(3,4)5;1-26(2)46-42-48-34(25-62-42)33-21-36(30-17-16-28(59-6)19-32(30)47-33)60-29-20-35-39(54)50-45(41(56)57)22-27(45)13-10-8-7-9-11-14-31(40(55)52(35)23-29)49-43(58)61-37(44(3,4)5)24-51-18-12-15-38(51)53;1-25(2)44-40-46-33(24-61-40)32-20-35(29-17-16-27(58-7)18-31(29)45-32)59-28-19-34-37(51)48-43(39(53)54)21-26(43)14-12-10-9-11-13-15-30(38(52)50(34)22-28)47-41(55)60-36(42(3,4)5)23-49(6)62(8,56)57/h11-14,16-18,20-22,24,28-30,32,35,39,41H,8-10,15,19,23,25-27H2,1-7H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59);9,11,19-20,23,25,27,29,31,33-34,38H,7-8,10,12-18,21-22,24,26,28H2,1-6H3,(H,47,50)(H,49,53)(H,51,57)(H,55,56);10,13,16-17,19,21,25-27,29,31,35,37H,7-9,11-12,14-15,18,20,22-24H2,1-6H3,(H,46,48)(H,49,58)(H,50,54)(H,56,57);12,14,16-18,20,24-26,28,30,34,36H,9-11,13,15,19,21-23H2,1-8H3,(H,44,46)(H,47,55)(H,48,51)(H,53,54)/b16-12-;11-9-;13-10-;14-12-/t30?,32-,35+,39+,41?,48-;31-,33+,34+,38+;27?,29-,31+,35+,37-,45-;26?,28-,30+,34+,36?,43-/m1111/s1.
What are the key properties of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid?
(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid has a molecular weight of 3657.56 g/mol, XLogP of 25.83, 47 rotatable bonds, 16 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(3S,9Z,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]-18-[7-methoxy-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-ene-4-carboxylic acid is sourced from PubChem (CID 158462317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).