(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane

C147H214Br3N29O20S6 — CID 164974273

IUPAC(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC.CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)c(C)c1.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)cc1.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C27H38N4O4S.C25H34N4O4S.C24H33N3O3S.C20H21BrN6O3S.2C19H19BrN6O3S.C2H6.11CH4/c1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;1-11-5-4-6-16(17(11)18(22)28)25-19-14(21)10-24-20(27-19)26-15-8-7-13(9-12(15)2)31(29,30)23-3;2*1-11-4-3-5-15(16(11)17(21)27)25-18-14(20)10-23-19(26-18)24-12-6-8-13(9-7-12)30(28,29)22-2;1-2;;;;;;;;;;;/h9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);4-10,23H,1-3H3,(H2,22,28)(H2,24,25,26,27);2*3-10,22H,1-2H3,(H2,21,27)(H2,23,24,25,26);1-2H3;11*1H4/t15-,20+,22?,24+;14-,19+,20?,22+;14-,15+,19-,20?;;;;;;;;;;;;;;;/m001.............../s1
InChIKeyDOCJNJZCYZVYNJ-XXGPTETJSA-N
MW3139.63 g/mol
LogP27.58
Rot. Bonds39

About (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane

(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane (PubChem CID 164974273) has the molecular formula C147H214Br3N29O20S6 and a molecular weight of 3139.63 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane.

Molecular Properties

Compound Name(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
PubChem CID164974273
Molecular FormulaC147H214Br3N29O20S6
Molecular Weight3139.63 g/mol
Exact Mass3134.25
IUPAC Name(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC.CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)c(C)c1.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)cc1.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C27H38N4O4S.C25H34N4O4S.C24H33N3O3S.C20H21BrN6O3S.2C19H19BrN6O3S.C2H6.11CH4/c1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;1-11-5-4-6-16(17(11)18(22)28)25-19-14(21)10-24-20(27-19)26-15-8-7-13(9-12(15)2)31(29,30)23-3;2*1-11-4-3-5-15(16(11)17(21)27)25-18-14(20)10-23-19(26-18)24-12-6-8-13(9-7-12)30(28,29)22-2;1-2;;;;;;;;;;;/h9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);4-10,23H,1-3H3,(H2,22,28)(H2,24,25,26,27);2*3-10,22H,1-2H3,(H2,21,27)(H2,23,24,25,26);1-2H3;11*1H4/t15-,20+,22?,24+;14-,19+,20?,22+;14-,15+,19-,20?;;;;;;;;;;;;;;;/m001.............../s1
InChIKeyDOCJNJZCYZVYNJ-XXGPTETJSA-N
XLogP27.58
TPSA723.09 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds39
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003139.63
LogP ≤ 527.58
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Analyze (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane with MolForge

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Related Compounds

(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;tris(2-[[5-bromo-2-[3-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane
CID 164954712
(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 165028785
(4R)-1-[(2S)-2-[[4-[[4-[[4-[2-[amino(hydroxy)methyl]-3-fluoroanilino]-5-bromopyrimidin-2-yl]amino]-3-methylphenyl]sulfonylamino]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155184597
ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
CID 163604172
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane;2-methylpropane
CID 158186210
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619622
(2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167386271
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166856593
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 155400974
(2S,4R)-1-[(2R)-2-acetamido-3-[5-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethylamino]pentylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750536

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane?
The IUPAC name of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane (CID 164974273) is (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane.
What is the SMILES notation for (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane?
The canonical SMILES for (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane is C.C.C.C.C.C.C.C.C.C.C.CC.CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)c(C)c1.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)cc1.CNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.
What is the InChIKey of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane?
The InChIKey is DOCJNJZCYZVYNJ-XXGPTETJSA-N. The full InChI is InChI=1S/C27H38N4O4S.C25H34N4O4S.C24H33N3O3S.C20H21BrN6O3S.2C19H19BrN6O3S.C2H6.11CH4/c1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;1-11-5-4-6-16(17(11)18(22)28)25-19-14(21)10-24-20(27-19)26-15-8-7-13(9-12(15)2)31(29,30)23-3;2*1-11-4-3-5-15(16(11)17(21)27)25-18-14(20)10-23-19(26-18)24-12-6-8-13(9-7-12)30(28,29)22-2;1-2;;;;;;;;;;;/h9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);4-10,23H,1-3H3,(H2,22,28)(H2,24,25,26,27);2*3-10,22H,1-2H3,(H2,21,27)(H2,23,24,25,26);1-2H3;11*1H4/t15-,20+,22?,24+;14-,19+,20?,22+;14-,15+,19-,20?;;;;;;;;;;;;;;;/m001.............../s1.
What are the key properties of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane?
(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane has a molecular weight of 3139.63 g/mol, XLogP of 27.58, 39 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[[5-bromo-2-[2-methyl-4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide;bis(2-[[5-bromo-2-[4-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-methylbenzamide);ethane;(4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 164974273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).