(1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid

C188H246N30O33S5 — CID 159089310

IUPAC(1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)NC5(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)N[C@H](C(=O)C5CC5)C5CCCCC5)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)N[C@H](CN5CCCCC5=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)N[C@H](CN5CCc6ccccc6C5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C50H62N8O8S.C46H62N8O8S.C46H63N7O9S2.C46H59N7O8S/c1-29(2)51-48-54-39(28-67-48)38-24-41(35-19-18-32(65-6)22-37(35)52-38)66-33-23-40-43(59)56-50(46(62)63)25-31(50)15-10-8-7-9-11-17-36(45(61)58(40)26-33)53-47(64)55-42(49(3,4)5)27-57-21-20-30-14-12-13-16-34(30)44(57)60;1-27(2)47-44-50-35(26-63-44)34-22-37(31-18-17-29(61-6)20-33(31)48-34)62-30-21-36-40(56)52-46(42(58)59)23-28(46)14-10-8-7-9-11-15-32(41(57)54(36)24-30)49-43(60)51-38(45(3,4)5)25-53-19-13-12-16-39(53)55;1-28(2)47-43-50-36(26-63-43)35-23-38(32-18-17-30(61-6)21-34(32)48-35)62-31-22-37-39(54)51-46(41(56)57)24-29(46)15-11-8-7-9-12-16-33(40(55)53(37)25-31)49-42(58)52-45(19-13-10-14-20-45)27-64(59,60)44(3,4)5;1-26(2)47-45-50-36(25-62-45)35-22-38(32-19-18-30(60-3)20-34(32)48-35)61-31-21-37-41(55)52-46(43(57)58)23-29(46)14-10-5-4-6-11-15-33(42(56)53(37)24-31)49-44(59)51-39(40(54)28-16-17-28)27-12-8-7-9-13-27/h10,12-16,18-19,22,24,28-29,31,33,36,40,42H,7-9,11,17,20-21,23,25-27H2,1-6H3,(H,51,54)(H,56,59)(H,62,63)(H2,53,55,64);10,14,17-18,20,22,26-28,30,32,36,38H,7-9,11-13,15-16,19,21,23-25H2,1-6H3,(H,47,50)(H,52,56)(H,58,59)(H2,49,51,60);11,15,17-18,21,23,26,28-29,31,33,37H,7-10,12-14,16,19-20,22,24-25,27H2,1-6H3,(H,47,50)(H,51,54)(H,56,57)(H2,49,52,58);10,14,18-20,22,25-29,31,33,37,39H,4-9,11-13,15-17,21,23-24H2,1-3H3,(H,47,50)(H,52,55)(H,57,58)(H2,49,51,59)/b15-10-;14-10-;15-11-;14-10-/t31?,33-,36+,40+,42-,50-;28?,30-,32+,36+,38-,46-;29?,31-,33+,37+,46-;29?,31-,33+,37+,39+,46-/m1111/s1
InChIKeyKBVVWRIVWNMQNC-BPYLXCHDSA-N
MW3614.55 g/mol
LogP26.12
Rot. Bonds45

About (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid (PubChem CID 159089310) has the molecular formula C188H246N30O33S5 and a molecular weight of 3614.55 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid
PubChem CID159089310
Molecular FormulaC188H246N30O33S5
Molecular Weight3614.55 g/mol
Exact Mass3611.71
IUPAC Name(1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)NC5(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)N[C@H](C(=O)C5CC5)C5CCCCC5)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)N[C@H](CN5CCCCC5=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)N[C@H](CN5CCc6ccccc6C5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C50H62N8O8S.C46H62N8O8S.C46H63N7O9S2.C46H59N7O8S/c1-29(2)51-48-54-39(28-67-48)38-24-41(35-19-18-32(65-6)22-37(35)52-38)66-33-23-40-43(59)56-50(46(62)63)25-31(50)15-10-8-7-9-11-17-36(45(61)58(40)26-33)53-47(64)55-42(49(3,4)5)27-57-21-20-30-14-12-13-16-34(30)44(57)60;1-27(2)47-44-50-35(26-63-44)34-22-37(31-18-17-29(61-6)20-33(31)48-34)62-30-21-36-40(56)52-46(42(58)59)23-28(46)14-10-8-7-9-11-15-32(41(57)54(36)24-30)49-43(60)51-38(45(3,4)5)25-53-19-13-12-16-39(53)55;1-28(2)47-43-50-36(26-63-43)35-23-38(32-18-17-30(61-6)21-34(32)48-35)62-31-22-37-39(54)51-46(41(56)57)24-29(46)15-11-8-7-9-12-16-33(40(55)53(37)25-31)49-42(58)52-45(19-13-10-14-20-45)27-64(59,60)44(3,4)5;1-26(2)47-45-50-36(25-62-45)35-22-38(32-19-18-30(60-3)20-34(32)48-35)61-31-21-37-41(55)52-46(43(57)58)23-29(46)14-10-5-4-6-11-15-33(42(56)53(37)24-31)49-44(59)51-39(40(54)28-16-17-28)27-12-8-7-9-13-27/h10,12-16,18-19,22,24,28-29,31,33,36,40,42H,7-9,11,17,20-21,23,25-27H2,1-6H3,(H,51,54)(H,56,59)(H,62,63)(H2,53,55,64);10,14,17-18,20,22,26-28,30,32,36,38H,7-9,11-13,15-16,19,21,23-25H2,1-6H3,(H,47,50)(H,52,56)(H,58,59)(H2,49,51,60);11,15,17-18,21,23,26,28-29,31,33,37H,7-10,12-14,16,19-20,22,24-25,27H2,1-6H3,(H,47,50)(H,51,54)(H,56,57)(H2,49,52,58);10,14,18-20,22,25-29,31,33,37,39H,4-9,11-13,15-17,21,23-24H2,1-3H3,(H,47,50)(H,52,55)(H,57,58)(H2,49,51,59)/b15-10-;14-10-;15-11-;14-10-/t31?,33-,36+,40+,42-,50-;28?,30-,32+,36+,38-,46-;29?,31-,33+,37+,46-;29?,31-,33+,37+,39+,46-/m1111/s1
InChIKeyKBVVWRIVWNMQNC-BPYLXCHDSA-N
XLogP26.12
TPSA828.27 Ų
H-Bond Donors20
H-Bond Acceptors45
Rotatable Bonds45
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003614.55
LogP ≤ 526.12
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1045

Analyze (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1S,4R,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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-(1-oxo-3,4-dihydroisoquinolin-2-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;(1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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
CID 158543635
(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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 58928121
(1S,4R,7Z,14S,18R)-14-[[1-(1,3-dioxoisoindol-2-yl)-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]nonadec-7-ene-4-carboxylic acid
CID 58766867
(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid
CID 11216842
(1S,4R,7Z,14R,18R)-14-[[(2S)-1-(1,1-dioxothiazinan-2-yl)-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]nonadec-7-ene-4-carboxylic acid
CID 15975295
(1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-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]nonadec-7-ene-4-carboxylic acid
CID 58766866
(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59005318
(1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]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 163665362
(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,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,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-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]nonadec-7-ene-4-carboxylic acid
CID 91431754
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid (CID 159089310) is (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)NC5(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)N[C@H](C(=O)C5CC5)C5CCCCC5)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)N[C@H](CN5CCCCC5=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)N[C@H](CN5CCc6ccccc6C5=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-(tert-butylsulfonylmethyl)cyclohexyl]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;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid?
The InChIKey is KBVVWRIVWNMQNC-BPYLXCHDSA-N. The full InChI is InChI=1S/C50H62N8O8S.C46H62N8O8S.C46H63N7O9S2.C46H59N7O8S/c1-29(2)51-48-54-39(28-67-48)38-24-41(35-19-18-32(65-6)22-37(35)52-38)66-33-23-40-43(59)56-50(46(62)63)25-31(50)15-10-8-7-9-11-17-36(45(61)58(40)26-33)53-47(64)55-42(49(3,4)5)27-57-21-20-30-14-12-13-16-34(30)44(57)60;1-27(2)47-44-50-35(26-63-44)34-22-37(31-18-17-29(61-6)20-33(31)48-34)62-30-21-36-40(56)52-46(42(58)59)23-28(46)14-10-8-7-9-11-15-32(41(57)54(36)24-30)49-43(60)51-38(45(3,4)5)25-53-19-13-12-16-39(53)55;1-28(2)47-43-50-36(26-63-43)35-23-38(32-18-17-30(61-6)21-34(32)48-35)62-31-22-37-39(54)51-46(41(56)57)24-29(46)15-11-8-7-9-12-16-33(40(55)53(37)25-31)49-42(58)52-45(19-13-10-14-20-45)27-64(59,60)44(3,4)5;1-26(2)47-45-50-36(25-62-45)35-22-38(32-19-18-30(60-3)20-34(32)48-35)61-31-21-37-41(55)52-46(43(57)58)23-29(46)14-10-5-4-6-11-15-33(42(56)53(37)24-31)49-44(59)51-39(40(54)28-16-17-28)27-12-8-7-9-13-27/h10,12-16,18-19,22,24,28-29,31,33,36,40,42H,7-9,11,17,20-21,23,25-27H2,1-6H3,(H,51,54)(H,56,59)(H,62,63)(H2,53,55,64);10,14,17-18,20,22,26-28,30,32,36,38H,7-9,11-13,15-16,19,21,23-25H2,1-6H3,(H,47,50)(H,52,56)(H,58,59)(H2,49,51,60);11,15,17-18,21,23,26,28-29,31,33,37H,7-10,12-14,16,19-20,22,24-25,27H2,1-6H3,(H,47,50)(H,51,54)(H,56,57)(H2,49,52,58);10,14,18-20,22,25-29,31,33,37,39H,4-9,11-13,15-17,21,23-24H2,1-3H3,(H,47,50)(H,52,55)(H,57,58)(H2,49,51,59)/b15-10-;14-10-;15-11-;14-10-/t31?,33-,36+,40+,42-,50-;28?,30-,32+,36+,38-,46-;29?,31-,33+,37+,46-;29?,31-,33+,37+,39+,46-/m1111/s1.
What are the key properties of (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid?
(1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid has a molecular weight of 3614.55 g/mol, XLogP of 26.12, 45 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S,18R)-14-[[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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]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;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-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]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 159089310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).