benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride

C233H288BrCl2F2IN28O53 — CID 167619631

IUPACbenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride
SMILESC=CCI.C=CCN(C(=O)OCc1ccccc1)C(CC(C)C)C(=O)O.C=CCN(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(=O)O.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OCc3ccccc3)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.CC(C)C[C@H](C)C(=O)O.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)OCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(C)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(O)cc12.Cl.Cl
InChIInChI=1S/C32H38N4O6.C31H31F2N5O4.C21H26N2O6.C20H25N3O5.C19H24N2O5.C18H21BrN2O5.C18H22N2O6.2C17H23NO4.2C15H17N3O3.C7H14O2.C3H5I.2ClH/c1-5-14-35(31(40)42-19-22-10-8-7-9-11-22)26(16-21(3)4)29(38)36-20-32(18-27(36)28(33)37)24-17-23(41-15-6-2)12-13-25(24)34-30(32)39;1-17(2)9-27-29(40)38-16-31(14-19(38)15-34)22-12-20(5-6-24(22)36-30(31)41)42-8-4-3-7-37(27)28(39)26-13-21-23(33)10-18(32)11-25(21)35-26;1-6-9-28-13-7-8-15-14(10-13)21(18(25)22-15)11-16(17(24)27-5)23(12-21)19(26)29-20(2,3)4;1-5-8-27-12-6-7-14-13(9-12)20(17(25)22-14)10-15(16(21)24)23(11-20)18(26)28-19(2,3)4;1-11-6-7-13-12(8-11)19(16(23)20-13)9-14(15(22)25-5)21(10-19)17(24)26-18(2,3)4;1-17(2,3)26-16(24)21-9-18(8-13(21)14(22)25-4)11-7-10(19)5-6-12(11)20-15(18)23;1-17(2,3)26-16(24)20-9-18(8-13(20)14(22)25-4)11-7-10(21)5-6-12(11)19-15(18)23;2*1-4-10-18(15(16(19)20)11-13(2)3)17(21)22-12-14-8-6-5-7-9-14;2*1-2-5-21-9-3-4-11-10(6-9)15(14(20)18-11)7-12(13(16)19)17-8-15;1-5(2)4-6(3)7(8)9;1-2-3-4;;/h5-13,17,21,26-27H,1-2,14-16,18-20H2,3-4H3,(H2,33,37)(H,34,39);5-6,10-13,17,19,27,35H,3-4,7-9,14,16H2,1-2H3,(H,36,41);6-8,10,16H,1,9,11-12H2,2-5H3,(H,22,25);5-7,9,15H,1,8,10-11H2,2-4H3,(H2,21,24)(H,22,25);6-8,14H,9-10H2,1-5H3,(H,20,23);5-7,13H,8-9H2,1-4H3,(H,20,23);5-7,13,21H,8-9H2,1-4H3,(H,19,23);2*4-9,13,15H,1,10-12H2,2-3H3,(H,19,20);2*2-4,6,12,17H,1,5,7-8H2,(H2,16,19)(H,18,20);5-6H,4H2,1-3H3,(H,8,9);2H,1,3H2;2*1H/t26-,27-,32-;19-,27-,31-;16-,21-;15-,20-;14-,19-;2*13-,18-;15-;;2*12-,15-;6-;;;/m00000000.000.../s1
InChIKeyZMFNXHOVIQHRRP-SIKHXRNCSA-N
MW4644.72 g/mol
LogP31.17
Rot. Bonds54

About benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride

benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride (PubChem CID 167619631) has the molecular formula C233H288BrCl2F2IN28O53 and a molecular weight of 4644.72 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride
PubChem CID167619631
Molecular FormulaC233H288BrCl2F2IN28O53
Molecular Weight4644.72 g/mol
Exact Mass4639.83
IUPAC Namebenzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride
SMILESC=CCI.C=CCN(C(=O)OCc1ccccc1)C(CC(C)C)C(=O)O.C=CCN(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(=O)O.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OCc3ccccc3)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.CC(C)C[C@H](C)C(=O)O.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)OCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(C)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(O)cc12.Cl.Cl
InChIInChI=1S/C32H38N4O6.C31H31F2N5O4.C21H26N2O6.C20H25N3O5.C19H24N2O5.C18H21BrN2O5.C18H22N2O6.2C17H23NO4.2C15H17N3O3.C7H14O2.C3H5I.2ClH/c1-5-14-35(31(40)42-19-22-10-8-7-9-11-22)26(16-21(3)4)29(38)36-20-32(18-27(36)28(33)37)24-17-23(41-15-6-2)12-13-25(24)34-30(32)39;1-17(2)9-27-29(40)38-16-31(14-19(38)15-34)22-12-20(5-6-24(22)36-30(31)41)42-8-4-3-7-37(27)28(39)26-13-21-23(33)10-18(32)11-25(21)35-26;1-6-9-28-13-7-8-15-14(10-13)21(18(25)22-15)11-16(17(24)27-5)23(12-21)19(26)29-20(2,3)4;1-5-8-27-12-6-7-14-13(9-12)20(17(25)22-14)10-15(16(21)24)23(11-20)18(26)28-19(2,3)4;1-11-6-7-13-12(8-11)19(16(23)20-13)9-14(15(22)25-5)21(10-19)17(24)26-18(2,3)4;1-17(2,3)26-16(24)21-9-18(8-13(21)14(22)25-4)11-7-10(19)5-6-12(11)20-15(18)23;1-17(2,3)26-16(24)20-9-18(8-13(20)14(22)25-4)11-7-10(21)5-6-12(11)19-15(18)23;2*1-4-10-18(15(16(19)20)11-13(2)3)17(21)22-12-14-8-6-5-7-9-14;2*1-2-5-21-9-3-4-11-10(6-9)15(14(20)18-11)7-12(13(16)19)17-8-15;1-5(2)4-6(3)7(8)9;1-2-3-4;;/h5-13,17,21,26-27H,1-2,14-16,18-20H2,3-4H3,(H2,33,37)(H,34,39);5-6,10-13,17,19,27,35H,3-4,7-9,14,16H2,1-2H3,(H,36,41);6-8,10,16H,1,9,11-12H2,2-5H3,(H,22,25);5-7,9,15H,1,8,10-11H2,2-4H3,(H2,21,24)(H,22,25);6-8,14H,9-10H2,1-5H3,(H,20,23);5-7,13H,8-9H2,1-4H3,(H,20,23);5-7,13,21H,8-9H2,1-4H3,(H,19,23);2*4-9,13,15H,1,10-12H2,2-3H3,(H,19,20);2*2-4,6,12,17H,1,5,7-8H2,(H2,16,19)(H,18,20);5-6H,4H2,1-3H3,(H,8,9);2H,1,3H2;2*1H/t26-,27-,32-;19-,27-,31-;16-,21-;15-,20-;14-,19-;2*13-,18-;15-;;2*12-,15-;6-;;;/m00000000.000.../s1
InChIKeyZMFNXHOVIQHRRP-SIKHXRNCSA-N
XLogP31.17
TPSA1087.86 Ų
H-Bond Donors20
H-Bond Acceptors53
Rotatable Bonds54
Heavy Atoms320
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004644.72
LogP ≤ 531.17
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1053

Analyze benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride?
The IUPAC name of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride (CID 167619631) is benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride.
What is the SMILES notation for benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride?
The canonical SMILES for benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride is C=CCI.C=CCN(C(=O)OCc1ccccc1)C(CC(C)C)C(=O)O.C=CCN(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(=O)O.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OCc3ccccc3)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.C=CCOc1ccc2c(c1)[C@]1(CN[C@H](C(N)=O)C1)C(=O)N2.CC(C)C[C@H](C)C(=O)O.CC(C)C[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)OCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(C)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(O)cc12.Cl.Cl.
What is the InChIKey of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride?
The InChIKey is ZMFNXHOVIQHRRP-SIKHXRNCSA-N. The full InChI is InChI=1S/C32H38N4O6.C31H31F2N5O4.C21H26N2O6.C20H25N3O5.C19H24N2O5.C18H21BrN2O5.C18H22N2O6.2C17H23NO4.2C15H17N3O3.C7H14O2.C3H5I.2ClH/c1-5-14-35(31(40)42-19-22-10-8-7-9-11-22)26(16-21(3)4)29(38)36-20-32(18-27(36)28(33)37)24-17-23(41-15-6-2)12-13-25(24)34-30(32)39;1-17(2)9-27-29(40)38-16-31(14-19(38)15-34)22-12-20(5-6-24(22)36-30(31)41)42-8-4-3-7-37(27)28(39)26-13-21-23(33)10-18(32)11-25(21)35-26;1-6-9-28-13-7-8-15-14(10-13)21(18(25)22-15)11-16(17(24)27-5)23(12-21)19(26)29-20(2,3)4;1-5-8-27-12-6-7-14-13(9-12)20(17(25)22-14)10-15(16(21)24)23(11-20)18(26)28-19(2,3)4;1-11-6-7-13-12(8-11)19(16(23)20-13)9-14(15(22)25-5)21(10-19)17(24)26-18(2,3)4;1-17(2,3)26-16(24)21-9-18(8-13(21)14(22)25-4)11-7-10(19)5-6-12(11)20-15(18)23;1-17(2,3)26-16(24)20-9-18(8-13(20)14(22)25-4)11-7-10(21)5-6-12(11)19-15(18)23;2*1-4-10-18(15(16(19)20)11-13(2)3)17(21)22-12-14-8-6-5-7-9-14;2*1-2-5-21-9-3-4-11-10(6-9)15(14(20)18-11)7-12(13(16)19)17-8-15;1-5(2)4-6(3)7(8)9;1-2-3-4;;/h5-13,17,21,26-27H,1-2,14-16,18-20H2,3-4H3,(H2,33,37)(H,34,39);5-6,10-13,17,19,27,35H,3-4,7-9,14,16H2,1-2H3,(H,36,41);6-8,10,16H,1,9,11-12H2,2-5H3,(H,22,25);5-7,9,15H,1,8,10-11H2,2-4H3,(H2,21,24)(H,22,25);6-8,14H,9-10H2,1-5H3,(H,20,23);5-7,13H,8-9H2,1-4H3,(H,20,23);5-7,13,21H,8-9H2,1-4H3,(H,19,23);2*4-9,13,15H,1,10-12H2,2-3H3,(H,19,20);2*2-4,6,12,17H,1,5,7-8H2,(H2,16,19)(H,18,20);5-6H,4H2,1-3H3,(H,8,9);2H,1,3H2;2*1H/t26-,27-,32-;19-,27-,31-;16-,21-;15-,20-;14-,19-;2*13-,18-;15-;;2*12-,15-;6-;;;/m00000000.000.../s1.
What are the key properties of benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride?
benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride has a molecular weight of 4644.72 g/mol, XLogP of 31.17, 54 rotatable bonds, 20 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-prop-2-enylcarbamate;tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-bromo-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;(1R,3S,6S)-7-(4,6-difluoro-1H-indole-2-carbonyl)-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile;(2S)-2,4-dimethylpentanoic acid;3-iodoprop-1-ene;(2S)-4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;4-methyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pentanoic acid;bis((2'S,3R)-2-oxo-5-prop-2-enoxyspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide);dihydrochloride is sourced from PubChem (CID 167619631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).