(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid

C236H252Cl9F9N36O28 — CID 162160117

IUPAC(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1.COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@](C)(C(=O)O)C1.COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@H](C(=O)O)C1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C42H45ClF3N7O5.C41H45Cl2N5O5.2C40H43Cl2N5O5.C39H41ClF3N7O5.C34H35ClF3N7O3/c1-57-38-23(19-47-20-24-10-14-34(54)48-24)9-12-32(51-38)30-8-4-7-29(35(30)43)26-5-3-6-28-27(26)11-13-31(28)50-37-36(42(44,45)46)49-33(39(52-37)58-2)21-53-22-41(40(55)56)17-15-25(53)16-18-41;1-41(40(50)51)16-17-48(23-41)22-25-18-32(42)35(19-36(25)52-2)46-33-14-12-28-27(6-4-7-29(28)33)30-8-5-9-31(38(30)43)34-13-10-24(39(47-34)53-3)20-44-21-26-11-15-37(49)45-26;2*1-51-36-18-35(32(41)17-25(36)22-47-16-15-24(21-47)40(49)50)45-33-13-11-28-27(5-3-6-29(28)33)30-7-4-8-31(38(30)42)34-12-9-23(39(46-34)52-2)19-43-20-26-10-14-37(48)44-26;1-54-36-21(17-44-18-23-10-14-32(51)45-23)9-12-30(48-36)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-29(26)47-35-34(39(41,42)43)46-31(37(49-35)55-2)20-50-16-15-22(19-50)38(52)53;1-47-32-18(16-40-17-19-10-14-28(46)41-19)9-12-26(44-32)24-8-4-7-23(29(24)35)20-5-3-6-22-21(20)11-13-25(22)43-31-30(34(36,37)38)42-27(15-39)33(45-31)48-2/h3-9,12,24-25,31,47H,10-11,13-22H2,1-2H3,(H,48,54)(H,50,52)(H,55,56);4-10,13,18-19,26,33,44,46H,11-12,14-17,20-23H2,1-3H3,(H,45,49)(H,50,51);2*3-9,12,17-18,24,26,33,43,45H,10-11,13-16,19-22H2,1-2H3,(H,44,48)(H,49,50);3-9,12,22-23,29,44H,10-11,13-20H2,1-2H3,(H,45,51)(H,47,49)(H,52,53);3-9,12,19,25,40H,10-11,13-17,39H2,1-2H3,(H,41,46)(H,43,45)/t24-,25?,31-,41?;26-,33-,41+;24-,26+,33+;24-,26-,33-;22-,23+,29+;19-,25-/m001010/s1
InChIKeyZMJBPDSZTSCBPO-DPIXSGIGSA-N
MW4530.89 g/mol
LogP41.01
Rot. Bonds76

About (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid

(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 162160117) has the molecular formula C236H252Cl9F9N36O28 and a molecular weight of 4530.89 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID162160117
Molecular FormulaC236H252Cl9F9N36O28
Molecular Weight4530.89 g/mol
Exact Mass4523.65
IUPAC Name(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1.COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@](C)(C(=O)O)C1.COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@H](C(=O)O)C1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C42H45ClF3N7O5.C41H45Cl2N5O5.2C40H43Cl2N5O5.C39H41ClF3N7O5.C34H35ClF3N7O3/c1-57-38-23(19-47-20-24-10-14-34(54)48-24)9-12-32(51-38)30-8-4-7-29(35(30)43)26-5-3-6-28-27(26)11-13-31(28)50-37-36(42(44,45)46)49-33(39(52-37)58-2)21-53-22-41(40(55)56)17-15-25(53)16-18-41;1-41(40(50)51)16-17-48(23-41)22-25-18-32(42)35(19-36(25)52-2)46-33-14-12-28-27(6-4-7-29(28)33)30-8-5-9-31(38(30)43)34-13-10-24(39(47-34)53-3)20-44-21-26-11-15-37(49)45-26;2*1-51-36-18-35(32(41)17-25(36)22-47-16-15-24(21-47)40(49)50)45-33-13-11-28-27(5-3-6-29(28)33)30-7-4-8-31(38(30)42)34-12-9-23(39(46-34)52-2)19-43-20-26-10-14-37(48)44-26;1-54-36-21(17-44-18-23-10-14-32(51)45-23)9-12-30(48-36)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-29(26)47-35-34(39(41,42)43)46-31(37(49-35)55-2)20-50-16-15-22(19-50)38(52)53;1-47-32-18(16-40-17-19-10-14-28(46)41-19)9-12-26(44-32)24-8-4-7-23(29(24)35)20-5-3-6-22-21(20)11-13-25(22)43-31-30(34(36,37)38)42-27(15-39)33(45-31)48-2/h3-9,12,24-25,31,47H,10-11,13-22H2,1-2H3,(H,48,54)(H,50,52)(H,55,56);4-10,13,18-19,26,33,44,46H,11-12,14-17,20-23H2,1-3H3,(H,45,49)(H,50,51);2*3-9,12,17-18,24,26,33,43,45H,10-11,13-16,19-22H2,1-2H3,(H,44,48)(H,49,50);3-9,12,22-23,29,44H,10-11,13-20H2,1-2H3,(H,45,51)(H,47,49)(H,52,53);3-9,12,19,25,40H,10-11,13-17,39H2,1-2H3,(H,41,46)(H,43,45)/t24-,25?,31-,41?;26-,33-,41+;24-,26+,33+;24-,26-,33-;22-,23+,29+;19-,25-/m001010/s1
InChIKeyZMJBPDSZTSCBPO-DPIXSGIGSA-N
XLogP41.01
TPSA813.12 Ų
H-Bond Donors24
H-Bond Acceptors53
Rotatable Bonds76
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004530.89
LogP ≤ 541.01
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1053

Analyze (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(5R)-5-[[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;methyl 2-[[5-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate;methyl 2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate
CID 158498314
2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 147275374
2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid
CID 170133732
(2S,4R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
CID 146297291
1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 146297260
3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 146297429
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170696520
(3R)-1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170697715
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid
CID 142459794
2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 146297375
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 146297435
(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide
CID 146297518

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 162160117) is (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1.COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@](C)(C(=O)O)C1.COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@H](C(=O)O)C1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZMJBPDSZTSCBPO-DPIXSGIGSA-N. The full InChI is InChI=1S/C42H45ClF3N7O5.C41H45Cl2N5O5.2C40H43Cl2N5O5.C39H41ClF3N7O5.C34H35ClF3N7O3/c1-57-38-23(19-47-20-24-10-14-34(54)48-24)9-12-32(51-38)30-8-4-7-29(35(30)43)26-5-3-6-28-27(26)11-13-31(28)50-37-36(42(44,45)46)49-33(39(52-37)58-2)21-53-22-41(40(55)56)17-15-25(53)16-18-41;1-41(40(50)51)16-17-48(23-41)22-25-18-32(42)35(19-36(25)52-2)46-33-14-12-28-27(6-4-7-29(28)33)30-8-5-9-31(38(30)43)34-13-10-24(39(47-34)53-3)20-44-21-26-11-15-37(49)45-26;2*1-51-36-18-35(32(41)17-25(36)22-47-16-15-24(21-47)40(49)50)45-33-13-11-28-27(5-3-6-29(28)33)30-7-4-8-31(38(30)42)34-12-9-23(39(46-34)52-2)19-43-20-26-10-14-37(48)44-26;1-54-36-21(17-44-18-23-10-14-32(51)45-23)9-12-30(48-36)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-29(26)47-35-34(39(41,42)43)46-31(37(49-35)55-2)20-50-16-15-22(19-50)38(52)53;1-47-32-18(16-40-17-19-10-14-28(46)41-19)9-12-26(44-32)24-8-4-7-23(29(24)35)20-5-3-6-22-21(20)11-13-25(22)43-31-30(34(36,37)38)42-27(15-39)33(45-31)48-2/h3-9,12,24-25,31,47H,10-11,13-22H2,1-2H3,(H,48,54)(H,50,52)(H,55,56);4-10,13,18-19,26,33,44,46H,11-12,14-17,20-23H2,1-3H3,(H,45,49)(H,50,51);2*3-9,12,17-18,24,26,33,43,45H,10-11,13-16,19-22H2,1-2H3,(H,44,48)(H,49,50);3-9,12,22-23,29,44H,10-11,13-20H2,1-2H3,(H,45,51)(H,47,49)(H,52,53);3-9,12,19,25,40H,10-11,13-17,39H2,1-2H3,(H,41,46)(H,43,45)/t24-,25?,31-,41?;26-,33-,41+;24-,26+,33+;24-,26-,33-;22-,23+,29+;19-,25-/m001010/s1.
What are the key properties of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 4530.89 g/mol, XLogP of 41.01, 76 rotatable bonds, 24 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;(3S)-1-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid;2-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid;(3R)-1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162160117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).