tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride

C308H388Cl14F6N40O41 — CID 158324491

IUPACtert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride
SMILESC.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc(C)n2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc(C)n2)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C)n2)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.C[C@H](CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)O.Cc1cccc(CC(CC(=O)OC(C)(C)C)C(=O)O)n1.Cl.Cl
InChIInChI=1S/C56H70Cl2FN7O7.C52H62Cl2FN7O7.C51H58Cl2FN7O6.C46H59Cl2FN6O6.C41H51Cl2FN6O4.C24H27ClFN3O3.C22H34ClN3O4.C15H21NO4.CH4.2ClH/c1-36(15-24-45-46(59)29-42(58)30-49(45)72-44-22-18-39(19-23-44)48-32-60-50(64(48)8)33-63(6)7)52(68)62-47(34-71-10)54(70)65(9)56(31-38-16-20-41(57)21-17-38)25-12-26-66(35-56)53(69)40(28-51(67)73-55(3,4)5)27-43-14-11-13-37(2)61-43;1-33(12-21-42-43(55)26-39(54)27-46(42)69-41-19-15-36(16-20-41)45-29-56-47(60(45)5)30-59(3)4)49(65)58-44(31-68-7)51(67)61(6)52(28-35-13-17-38(53)18-14-35)22-9-23-62(32-52)50(66)37(25-48(63)64)24-40-11-8-10-34(2)57-40;1-32-9-7-10-40(56-32)21-36-23-48(63)61(28-42-43(54)24-39(53)25-46(42)67-41-17-13-35(14-18-41)44-27-55-47(59(44)5)29-58(3)4)33(2)45(62)22-37(30-66-6)49(64)57-51(19-8-20-60(31-51)50(36)65)26-34-11-15-38(52)16-12-34;1-30(11-20-36-37(49)23-34(48)24-40(36)60-35-18-14-32(15-19-35)39-26-50-41(53(39)7)27-52(5)6)42(56)51-38(28-59-9)43(57)54(8)46(25-31-12-16-33(47)17-13-31)21-10-22-55(29-46)44(58)61-45(2,3)4;1-27(39(51)47-35(25-53-6)40(52)50(5)41(18-7-19-45-26-41)22-28-9-13-30(42)14-10-28)8-17-33-34(44)20-31(43)21-37(33)54-32-15-11-29(12-16-32)36-23-46-38(49(36)4)24-48(2)3;1-15(24(30)31)5-10-19-20(26)11-17(25)12-22(19)32-18-8-6-16(7-9-18)21-13-27-23(29(21)4)14-28(2)3;1-21(2,3)30-20(28)26-12-6-11-22(15-26,13-16-7-9-17(23)10-8-16)25(4)19(27)18(24)14-29-5;1-10-6-5-7-12(16-10)8-11(14(18)19)9-13(17)20-15(2,3)4;;;/h11,13-14,16-23,29-30,32,36,40,47H,12,15,24-28,31,33-35H2,1-10H3,(H,62,68);8,10-11,13-20,26-27,29,33,37,44H,9,12,21-25,28,30-32H2,1-7H3,(H,58,65)(H,63,64);7,9-18,24-25,27,33,36-37H,8,19-23,26,28-31H2,1-6H3,(H,57,64);12-19,23-24,26,30,38H,10-11,20-22,25,27-29H2,1-9H3,(H,51,56);9-16,20-21,23,27,35,45H,7-8,17-19,22,24-26H2,1-6H3,(H,47,51);6-9,11-13,15H,5,10,14H2,1-4H3,(H,30,31);7-10,18H,6,11-15,24H2,1-5H3;5-7,11H,8-9H2,1-4H3,(H,18,19);1H4;2*1H/t36-,40-,47+,56-;33-,37-,44+,52-;33-,36+,37-,51+;30-,38+,46-;27-,35+,41-;15-;18-,22+;;;;/m1101110..../s1
InChIKeySAFBSAFOTCQBLK-YUHLRNHQSA-N
MW5917.06 g/mol
LogP53.42
Rot. Bonds107

About tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride

tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride (PubChem CID 158324491) has the molecular formula C308H388Cl14F6N40O41 and a molecular weight of 5917.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride
PubChem CID158324491
Molecular FormulaC308H388Cl14F6N40O41
Molecular Weight5917.06 g/mol
Exact Mass5906.50
IUPAC Nametert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride
SMILESC.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc(C)n2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc(C)n2)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C)n2)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.C[C@H](CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)O.Cc1cccc(CC(CC(=O)OC(C)(C)C)C(=O)O)n1.Cl.Cl
InChIInChI=1S/C56H70Cl2FN7O7.C52H62Cl2FN7O7.C51H58Cl2FN7O6.C46H59Cl2FN6O6.C41H51Cl2FN6O4.C24H27ClFN3O3.C22H34ClN3O4.C15H21NO4.CH4.2ClH/c1-36(15-24-45-46(59)29-42(58)30-49(45)72-44-22-18-39(19-23-44)48-32-60-50(64(48)8)33-63(6)7)52(68)62-47(34-71-10)54(70)65(9)56(31-38-16-20-41(57)21-17-38)25-12-26-66(35-56)53(69)40(28-51(67)73-55(3,4)5)27-43-14-11-13-37(2)61-43;1-33(12-21-42-43(55)26-39(54)27-46(42)69-41-19-15-36(16-20-41)45-29-56-47(60(45)5)30-59(3)4)49(65)58-44(31-68-7)51(67)61(6)52(28-35-13-17-38(53)18-14-35)22-9-23-62(32-52)50(66)37(25-48(63)64)24-40-11-8-10-34(2)57-40;1-32-9-7-10-40(56-32)21-36-23-48(63)61(28-42-43(54)24-39(53)25-46(42)67-41-17-13-35(14-18-41)44-27-55-47(59(44)5)29-58(3)4)33(2)45(62)22-37(30-66-6)49(64)57-51(19-8-20-60(31-51)50(36)65)26-34-11-15-38(52)16-12-34;1-30(11-20-36-37(49)23-34(48)24-40(36)60-35-18-14-32(15-19-35)39-26-50-41(53(39)7)27-52(5)6)42(56)51-38(28-59-9)43(57)54(8)46(25-31-12-16-33(47)17-13-31)21-10-22-55(29-46)44(58)61-45(2,3)4;1-27(39(51)47-35(25-53-6)40(52)50(5)41(18-7-19-45-26-41)22-28-9-13-30(42)14-10-28)8-17-33-34(44)20-31(43)21-37(33)54-32-15-11-29(12-16-32)36-23-46-38(49(36)4)24-48(2)3;1-15(24(30)31)5-10-19-20(26)11-17(25)12-22(19)32-18-8-6-16(7-9-18)21-13-27-23(29(21)4)14-28(2)3;1-21(2,3)30-20(28)26-12-6-11-22(15-26,13-16-7-9-17(23)10-8-16)25(4)19(27)18(24)14-29-5;1-10-6-5-7-12(16-10)8-11(14(18)19)9-13(17)20-15(2,3)4;;;/h11,13-14,16-23,29-30,32,36,40,47H,12,15,24-28,31,33-35H2,1-10H3,(H,62,68);8,10-11,13-20,26-27,29,33,37,44H,9,12,21-25,28,30-32H2,1-7H3,(H,58,65)(H,63,64);7,9-18,24-25,27,33,36-37H,8,19-23,26,28-31H2,1-6H3,(H,57,64);12-19,23-24,26,30,38H,10-11,20-22,25,27-29H2,1-9H3,(H,51,56);9-16,20-21,23,27,35,45H,7-8,17-19,22,24-26H2,1-6H3,(H,47,51);6-9,11-13,15H,5,10,14H2,1-4H3,(H,30,31);7-10,18H,6,11-15,24H2,1-5H3;5-7,11H,8-9H2,1-4H3,(H,18,19);1H4;2*1H/t36-,40-,47+,56-;33-,37-,44+,52-;33-,36+,37-,51+;30-,38+,46-;27-,35+,41-;15-;18-,22+;;;;/m1101110..../s1
InChIKeySAFBSAFOTCQBLK-YUHLRNHQSA-N
XLogP53.42
TPSA895.67 Ų
H-Bond Donors10
H-Bond Acceptors62
Rotatable Bonds107
Heavy Atoms409
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005917.06
LogP ≤ 553.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1062

Analyze tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride (CID 158324491) is tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride is C.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc(C)n2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc(C)n2)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C)n2)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.C[C@H](CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)O.Cc1cccc(CC(CC(=O)OC(C)(C)C)C(=O)O)n1.Cl.Cl.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride?
The InChIKey is SAFBSAFOTCQBLK-YUHLRNHQSA-N. The full InChI is InChI=1S/C56H70Cl2FN7O7.C52H62Cl2FN7O7.C51H58Cl2FN7O6.C46H59Cl2FN6O6.C41H51Cl2FN6O4.C24H27ClFN3O3.C22H34ClN3O4.C15H21NO4.CH4.2ClH/c1-36(15-24-45-46(59)29-42(58)30-49(45)72-44-22-18-39(19-23-44)48-32-60-50(64(48)8)33-63(6)7)52(68)62-47(34-71-10)54(70)65(9)56(31-38-16-20-41(57)21-17-38)25-12-26-66(35-56)53(69)40(28-51(67)73-55(3,4)5)27-43-14-11-13-37(2)61-43;1-33(12-21-42-43(55)26-39(54)27-46(42)69-41-19-15-36(16-20-41)45-29-56-47(60(45)5)30-59(3)4)49(65)58-44(31-68-7)51(67)61(6)52(28-35-13-17-38(53)18-14-35)22-9-23-62(32-52)50(66)37(25-48(63)64)24-40-11-8-10-34(2)57-40;1-32-9-7-10-40(56-32)21-36-23-48(63)61(28-42-43(54)24-39(53)25-46(42)67-41-17-13-35(14-18-41)44-27-55-47(59(44)5)29-58(3)4)33(2)45(62)22-37(30-66-6)49(64)57-51(19-8-20-60(31-51)50(36)65)26-34-11-15-38(52)16-12-34;1-30(11-20-36-37(49)23-34(48)24-40(36)60-35-18-14-32(15-19-35)39-26-50-41(53(39)7)27-52(5)6)42(56)51-38(28-59-9)43(57)54(8)46(25-31-12-16-33(47)17-13-31)21-10-22-55(29-46)44(58)61-45(2,3)4;1-27(39(51)47-35(25-53-6)40(52)50(5)41(18-7-19-45-26-41)22-28-9-13-30(42)14-10-28)8-17-33-34(44)20-31(43)21-37(33)54-32-15-11-29(12-16-32)36-23-46-38(49(36)4)24-48(2)3;1-15(24(30)31)5-10-19-20(26)11-17(25)12-22(19)32-18-8-6-16(7-9-18)21-13-27-23(29(21)4)14-28(2)3;1-21(2,3)30-20(28)26-12-6-11-22(15-26,13-16-7-9-17(23)10-8-16)25(4)19(27)18(24)14-29-5;1-10-6-5-7-12(16-10)8-11(14(18)19)9-13(17)20-15(2,3)4;;;/h11,13-14,16-23,29-30,32,36,40,47H,12,15,24-28,31,33-35H2,1-10H3,(H,62,68);8,10-11,13-20,26-27,29,33,37,44H,9,12,21-25,28,30-32H2,1-7H3,(H,58,65)(H,63,64);7,9-18,24-25,27,33,36-37H,8,19-23,26,28-31H2,1-6H3,(H,57,64);12-19,23-24,26,30,38H,10-11,20-22,25,27-29H2,1-9H3,(H,51,56);9-16,20-21,23,27,35,45H,7-8,17-19,22,24-26H2,1-6H3,(H,47,51);6-9,11-13,15H,5,10,14H2,1-4H3,(H,30,31);7-10,18H,6,11-15,24H2,1-5H3;5-7,11H,8-9H2,1-4H3,(H,18,19);1H4;2*1H/t36-,40-,47+,56-;33-,37-,44+,52-;33-,36+,37-,51+;30-,38+,46-;27-,35+,41-;15-;18-,22+;;;;/m1101110..../s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride?
tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride has a molecular weight of 5917.06 g/mol, XLogP of 53.42, 107 rotatable bonds, 10 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoic acid;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;methane;(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 158324491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).