(1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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

C131H188N24O27S6 — CID 161484749

IUPAC(1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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
SMILESCCS(=O)(=O)N(C)C[C@@H](NC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN2C1=O)C(C)(C)C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](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)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN5CCCS5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C44H62N8O9S2.C44H64N8O9S2.C43H62N8O9S2/c1-26(2)45-42-48-34(25-62-42)33-21-36(30-16-15-28(60-6)19-32(30)46-33)61-29-20-35-38(53)50-44(40(55)56)22-27(44)13-10-8-7-9-11-14-31(39(54)52(35)23-29)47-41(57)49-37(43(3,4)5)24-51-17-12-18-63(51,58)59;1-9-63(58,59)51(7)24-37(43(4,5)6)49-41(57)47-31-16-14-12-10-11-13-15-27-22-44(27,40(55)56)50-38(53)35-20-29(23-52(35)39(31)54)61-36-21-33(34-25-62-42(48-34)45-26(2)3)46-32-19-28(60-8)17-18-30(32)36;1-25(2)44-41-47-33(24-61-41)32-20-35(29-17-16-27(59-7)18-31(29)45-32)60-28-19-34-37(52)49-43(39(54)55)21-26(43)14-12-10-9-11-13-15-30(38(53)51(34)22-28)46-40(56)48-36(42(3,4)5)23-50(6)62(8,57)58/h15-16,19,21,25-27,29,31,35,37H,7-14,17-18,20,22-24H2,1-6H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57);17-19,21,25-27,29,31,35,37H,9-16,20,22-24H2,1-8H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57);16-18,20,24-26,28,30,34,36H,9-15,19,21-23H2,1-8H3,(H,44,47)(H,49,52)(H,54,55)(H2,46,48,56)/t2*27?,29-,31+,35+,37-,44-;26?,28-,30+,34+,36-,43-/m111/s1
InChIKeyWEVHENOADXASFI-UMSNGMEFSA-N
MW2723.49 g/mol
LogP16.17
Rot. Bonds36

About (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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-[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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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 (PubChem CID 161484749) has the molecular formula C131H188N24O27S6 and a molecular weight of 2723.49 g/mol. Its IUPAC name is (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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.

Molecular Properties

Compound Name(1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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
PubChem CID161484749
Molecular FormulaC131H188N24O27S6
Molecular Weight2723.49 g/mol
Exact Mass2721.24
IUPAC Name(1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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
SMILESCCS(=O)(=O)N(C)C[C@@H](NC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN2C1=O)C(C)(C)C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](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)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN5CCCS5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C44H62N8O9S2.C44H64N8O9S2.C43H62N8O9S2/c1-26(2)45-42-48-34(25-62-42)33-21-36(30-16-15-28(60-6)19-32(30)46-33)61-29-20-35-38(53)50-44(40(55)56)22-27(44)13-10-8-7-9-11-14-31(39(54)52(35)23-29)47-41(57)49-37(43(3,4)5)24-51-17-12-18-63(51,58)59;1-9-63(58,59)51(7)24-37(43(4,5)6)49-41(57)47-31-16-14-12-10-11-13-15-27-22-44(27,40(55)56)50-38(53)35-20-29(23-52(35)39(31)54)61-36-21-33(34-25-62-42(48-34)45-26(2)3)46-32-19-28(60-8)17-18-30(32)36;1-25(2)44-41-47-33(24-61-41)32-20-35(29-17-16-27(59-7)18-31(29)45-32)60-28-19-34-37(52)49-43(39(54)55)21-26(43)14-12-10-9-11-13-15-30(38(53)51(34)22-28)46-40(56)48-36(42(3,4)5)23-50(6)62(8,57)58/h15-16,19,21,25-27,29,31,35,37H,7-14,17-18,20,22-24H2,1-6H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57);17-19,21,25-27,29,31,35,37H,9-16,20,22-24H2,1-8H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57);16-18,20,24-26,28,30,34,36H,9-15,19,21-23H2,1-8H3,(H,44,47)(H,49,52)(H,54,55)(H2,46,48,56)/t2*27?,29-,31+,35+,37-,44-;26?,28-,30+,34+,36-,43-/m111/s1
InChIKeyWEVHENOADXASFI-UMSNGMEFSA-N
XLogP16.17
TPSA664.47 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002723.49
LogP ≤ 516.17
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Analyze (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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 with MolForge

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Related Compounds

(1S,4R,14S,18R)-14-[[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]nonadecane-4-carboxylic acid
CID 88584498
(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]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 11815485
(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,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(propan-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-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]nonadecane-4-carboxylic acid
CID 158708335
(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,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)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 11182105
(3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid
CID 149041943
(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,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,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-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-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-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)-1-[dimethylsulfamoyl(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]nonadec-7-ene-4-carboxylic acid;(1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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 160921244

Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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?
The IUPAC name of (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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 (CID 161484749) is (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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.
What is the SMILES notation for (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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?
The canonical SMILES for (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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 is CCS(=O)(=O)N(C)C[C@@H](NC(=O)N[C@H]1CCCCCCCC2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CN2C1=O)C(C)(C)C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](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)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN5CCCS5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.
What is the InChIKey of (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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?
The InChIKey is WEVHENOADXASFI-UMSNGMEFSA-N. The full InChI is InChI=1S/C44H62N8O9S2.C44H64N8O9S2.C43H62N8O9S2/c1-26(2)45-42-48-34(25-62-42)33-21-36(30-16-15-28(60-6)19-32(30)46-33)61-29-20-35-38(53)50-44(40(55)56)22-27(44)13-10-8-7-9-11-14-31(39(54)52(35)23-29)47-41(57)49-37(43(3,4)5)24-51-17-12-18-63(51,58)59;1-9-63(58,59)51(7)24-37(43(4,5)6)49-41(57)47-31-16-14-12-10-11-13-15-27-22-44(27,40(55)56)50-38(53)35-20-29(23-52(35)39(31)54)61-36-21-33(34-25-62-42(48-34)45-26(2)3)46-32-19-28(60-8)17-18-30(32)36;1-25(2)44-41-47-33(24-61-41)32-20-35(29-17-16-27(59-7)18-31(29)45-32)60-28-19-34-37(52)49-43(39(54)55)21-26(43)14-12-10-9-11-13-15-30(38(53)51(34)22-28)46-40(56)48-36(42(3,4)5)23-50(6)62(8,57)58/h15-16,19,21,25-27,29,31,35,37H,7-14,17-18,20,22-24H2,1-6H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57);17-19,21,25-27,29,31,35,37H,9-16,20,22-24H2,1-8H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57);16-18,20,24-26,28,30,34,36H,9-15,19,21-23H2,1-8H3,(H,44,47)(H,49,52)(H,54,55)(H2,46,48,56)/t2*27?,29-,31+,35+,37-,44-;26?,28-,30+,34+,36-,43-/m111/s1.
What are the key properties of (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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-[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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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 has a molecular weight of 2723.49 g/mol, XLogP of 16.17, 36 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,14S,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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-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]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-[ethylsulfonyl(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 is sourced from PubChem (CID 161484749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).