(2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride

C207H224Cl9F14N35O40 — CID 164990886

IUPAC(2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12.Cl.NC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccc(Cl)cc12.O=C(O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C27H25ClF3N5O4.2C27H23ClF3N5O3.C23H30ClFN4O5.C18H22ClFN4O3.C18H21ClN2O5.C18H22N2O5.C17H20ClN3O4.C12H12ClN3O2.C11H20FNO4.C9H5F2NO2.ClH/c1-26(2,31)9-20(34-23(38)19-8-14-16(30)6-13(29)7-18(14)33-19)24(39)36-11-27(10-21(36)22(32)37)15-5-12(28)3-4-17(15)35-25(27)40;2*1-26(2,31)10-22(34-23(37)21-8-16-18(30)6-14(29)7-20(16)33-21)24(38)36-12-27(9-15(36)11-32)17-5-13(28)3-4-19(17)35-25(27)39;1-21(2,3)34-20(33)28-15(9-22(4,5)25)18(31)29-11-23(10-16(29)17(26)30)13-8-12(24)6-7-14(13)27-19(23)32;1-17(2,20)6-11(21)15(26)24-8-18(7-13(24)14(22)25)10-5-9(19)3-4-12(10)23-16(18)27;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)25-16(23)20-10-18(9-13(20)14(21)24-4)11-7-5-6-8-12(11)19-15(18)22;1-16(2,3)25-15(24)21-8-17(7-12(21)13(19)22)10-6-9(18)4-5-11(10)20-14(17)23;13-6-1-2-8-7(3-6)12(11(18)16-8)4-9(10(14)17)15-5-12;1-10(2,3)17-9(16)13-7(8(14)15)6-11(4,5)12;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;/h3-8,20-21,33H,9-11H2,1-2H3,(H2,32,37)(H,34,38)(H,35,40);2*3-8,15,22,33H,9-10,12H2,1-2H3,(H,34,37)(H,35,39);6-8,15-16H,9-11H2,1-5H3,(H2,26,30)(H,27,32)(H,28,33);3-5,11,13H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27);5-7,13H,8-9H2,1-4H3,(H,20,23);5-8,13H,9-10H2,1-4H3,(H,19,22);4-6,12H,7-8H2,1-3H3,(H2,19,22)(H,20,23);1-3,9,15H,4-5H2,(H2,14,17)(H,16,18);7H,6H2,1-5H3,(H,13,16)(H,14,15);1-3,12H,(H,13,14);1H/t20-,21-,27-;2*15-,22-,27-;15-,16-,23-;11-,13-,18-;2*13-,18-;12-,17-;9-,12-;7-;;/m0000000000../s1
InChIKeyGZJXUJGIRNGSLB-BOIDSYJWSA-N
MW4427.32 g/mol
LogP27.58
Rot. Bonds34

About (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride

(2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride (PubChem CID 164990886) has the molecular formula C207H224Cl9F14N35O40 and a molecular weight of 4427.32 g/mol. Its IUPAC name is (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
PubChem CID164990886
Molecular FormulaC207H224Cl9F14N35O40
Molecular Weight4427.32 g/mol
Exact Mass4420.35
IUPAC Name(2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12.Cl.NC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccc(Cl)cc12.O=C(O)c1cc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C27H25ClF3N5O4.2C27H23ClF3N5O3.C23H30ClFN4O5.C18H22ClFN4O3.C18H21ClN2O5.C18H22N2O5.C17H20ClN3O4.C12H12ClN3O2.C11H20FNO4.C9H5F2NO2.ClH/c1-26(2,31)9-20(34-23(38)19-8-14-16(30)6-13(29)7-18(14)33-19)24(39)36-11-27(10-21(36)22(32)37)15-5-12(28)3-4-17(15)35-25(27)40;2*1-26(2,31)10-22(34-23(37)21-8-16-18(30)6-14(29)7-20(16)33-21)24(38)36-12-27(9-15(36)11-32)17-5-13(28)3-4-19(17)35-25(27)39;1-21(2,3)34-20(33)28-15(9-22(4,5)25)18(31)29-11-23(10-16(29)17(26)30)13-8-12(24)6-7-14(13)27-19(23)32;1-17(2,20)6-11(21)15(26)24-8-18(7-13(24)14(22)25)10-5-9(19)3-4-12(10)23-16(18)27;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)25-16(23)20-10-18(9-13(20)14(21)24-4)11-7-5-6-8-12(11)19-15(18)22;1-16(2,3)25-15(24)21-8-17(7-12(21)13(19)22)10-6-9(18)4-5-11(10)20-14(17)23;13-6-1-2-8-7(3-6)12(11(18)16-8)4-9(10(14)17)15-5-12;1-10(2,3)17-9(16)13-7(8(14)15)6-11(4,5)12;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;/h3-8,20-21,33H,9-11H2,1-2H3,(H2,32,37)(H,34,38)(H,35,40);2*3-8,15,22,33H,9-10,12H2,1-2H3,(H,34,37)(H,35,39);6-8,15-16H,9-11H2,1-5H3,(H2,26,30)(H,27,32)(H,28,33);3-5,11,13H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27);5-7,13H,8-9H2,1-4H3,(H,20,23);5-8,13H,9-10H2,1-4H3,(H,19,22);4-6,12H,7-8H2,1-3H3,(H2,19,22)(H,20,23);1-3,9,15H,4-5H2,(H2,14,17)(H,16,18);7H,6H2,1-5H3,(H,13,16)(H,14,15);1-3,12H,(H,13,14);1H/t20-,21-,27-;2*15-,22-,27-;15-,16-,23-;11-,13-,18-;2*13-,18-;12-,17-;9-,12-;7-;;/m0000000000../s1
InChIKeyGZJXUJGIRNGSLB-BOIDSYJWSA-N
XLogP27.58
TPSA1107.47 Ų
H-Bond Donors27
H-Bond Acceptors42
Rotatable Bonds34
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004427.32
LogP ≤ 527.58
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1042

Analyze (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
The IUPAC name of (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride (CID 164990886) is (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
The canonical SMILES for (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride is CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12.CC(C)(F)C[C@H](NC(=O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccc(Cl)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc12.COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12.Cl.NC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccc(Cl)cc12.O=C(O)c1cc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
The InChIKey is GZJXUJGIRNGSLB-BOIDSYJWSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4.2C27H23ClF3N5O3.C23H30ClFN4O5.C18H22ClFN4O3.C18H21ClN2O5.C18H22N2O5.C17H20ClN3O4.C12H12ClN3O2.C11H20FNO4.C9H5F2NO2.ClH/c1-26(2,31)9-20(34-23(38)19-8-14-16(30)6-13(29)7-18(14)33-19)24(39)36-11-27(10-21(36)22(32)37)15-5-12(28)3-4-17(15)35-25(27)40;2*1-26(2,31)10-22(34-23(37)21-8-16-18(30)6-14(29)7-20(16)33-21)24(38)36-12-27(9-15(36)11-32)17-5-13(28)3-4-19(17)35-25(27)39;1-21(2,3)34-20(33)28-15(9-22(4,5)25)18(31)29-11-23(10-16(29)17(26)30)13-8-12(24)6-7-14(13)27-19(23)32;1-17(2,20)6-11(21)15(26)24-8-18(7-13(24)14(22)25)10-5-9(19)3-4-12(10)23-16(18)27;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)25-16(23)20-10-18(9-13(20)14(21)24-4)11-7-5-6-8-12(11)19-15(18)22;1-16(2,3)25-15(24)21-8-17(7-12(21)13(19)22)10-6-9(18)4-5-11(10)20-14(17)23;13-6-1-2-8-7(3-6)12(11(18)16-8)4-9(10(14)17)15-5-12;1-10(2,3)17-9(16)13-7(8(14)15)6-11(4,5)12;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;/h3-8,20-21,33H,9-11H2,1-2H3,(H2,32,37)(H,34,38)(H,35,40);2*3-8,15,22,33H,9-10,12H2,1-2H3,(H,34,37)(H,35,39);6-8,15-16H,9-11H2,1-5H3,(H2,26,30)(H,27,32)(H,28,33);3-5,11,13H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27);5-7,13H,8-9H2,1-4H3,(H,20,23);5-8,13H,9-10H2,1-4H3,(H,19,22);4-6,12H,7-8H2,1-3H3,(H2,19,22)(H,20,23);1-3,9,15H,4-5H2,(H2,14,17)(H,16,18);7H,6H2,1-5H3,(H,13,16)(H,14,15);1-3,12H,(H,13,14);1H/t20-,21-,27-;2*15-,22-,27-;15-,16-,23-;11-,13-,18-;2*13-,18-;12-,17-;9-,12-;7-;;/m0000000000../s1.
What are the key properties of (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?
(2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride has a molecular weight of 4427.32 g/mol, XLogP of 27.58, 34 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;tert-butyl (2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;tert-butyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]carbamate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;bis(N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide);(2'S,3R)-5-chloro-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)amino]-4-fluoro-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;(2'S,3R)-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;4,6-difluoro-1H-indole-2-carboxylic acid;(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 164990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).