(2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C188H212F30N28O21 — CID 158056050

IUPAC(2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CNc1ccc(F)cc1N.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CC(F)(F)CN2C(=O)OCc2ccccc2)nc2cc(F)ccc21.CC[C@H](C)C(=O)O.CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](C)CC)[nH]c2cc(F)ccc12.CC[C@H](N)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Fc1ccc2c(c1)nc(-c1[nH]c3cc(F)ccc3c1C[C@@H]1CC(F)(F)CN1)n2C[C@@H]1CC(F)(F)CN1.O=Cc1[nH]c2cc(F)ccc2c1C[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C40H47F6N5O4.C38H37F6N5O4.C33H37F6N7O2.C25H23F6N5.C22H19F3N2O3.C16H22F3N3O2.C9H17NO4.C5H10O2/c1-7-22(3)36(53)51-21-40(45,46)18-27(51)19-49-32-12-10-25(42)15-31(32)48-35(49)34-29(28-11-9-24(41)14-30(28)47-34)16-26-17-39(43,44)20-50(26)37(54)23(8-2)13-33(52)55-38(4,5)6;1-36(2,3)53-35(51)49-21-38(43,44)17-26(49)18-47-31-12-10-24(40)14-30(31)46-33(47)32-28(27-11-9-23(39)13-29(27)45-32)15-25-16-37(41,42)20-48(25)34(50)52-19-22-7-5-4-6-8-22;1-3-23(40)30(47)45-15-32(36,37)12-19(45)11-22-21-7-5-17(34)9-25(21)42-28(22)29-43-26-10-18(35)6-8-27(26)44(29)14-20-13-33(38,39)16-46(20)31(48)24(41)4-2;26-13-1-3-17-18(7-15-8-24(28,29)11-32-15)22(34-19(17)5-13)23-35-20-6-14(27)2-4-21(20)36(23)10-16-9-25(30,31)12-33-16;23-15-6-7-17-18(20(11-28)26-19(17)8-15)9-16-10-22(24,25)13-27(16)21(29)30-12-14-4-2-1-3-5-14;1-15(2,3)24-14(23)22-9-16(18,19)7-11(22)8-21-13-5-4-10(17)6-12(13)20;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-3-4(2)5(6)7/h9-12,14-15,22-23,26-27,47H,7-8,13,16-21H2,1-6H3;4-14,25-26,45H,15-21H2,1-3H3;5-10,19-20,23-24,42H,3-4,11-16,40-41H2,1-2H3;1-6,15-16,32-34H,7-12H2;1-8,11,16,26H,9-10,12-13H2;4-6,11,21H,7-9,20H2,1-3H3;6H,1-5H3,(H,11,12);4H,3H2,1-2H3,(H,6,7)/t22-,23+,26+,27-;25-,26+;19-,20+,23+,24+;15-,16+;16-;11-;6-;4-/m01111000/s1
InChIKeyFKBJFYQJBFIFQM-MTDGNFESSA-N
MW3769.88 g/mol
LogP37.55
Rot. Bonds44

About (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 158056050) has the molecular formula C188H212F30N28O21 and a molecular weight of 3769.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID158056050
Molecular FormulaC188H212F30N28O21
Molecular Weight3769.88 g/mol
Exact Mass3767.59
IUPAC Name(2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CNc1ccc(F)cc1N.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CC(F)(F)CN2C(=O)OCc2ccccc2)nc2cc(F)ccc21.CC[C@H](C)C(=O)O.CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](C)CC)[nH]c2cc(F)ccc12.CC[C@H](N)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Fc1ccc2c(c1)nc(-c1[nH]c3cc(F)ccc3c1C[C@@H]1CC(F)(F)CN1)n2C[C@@H]1CC(F)(F)CN1.O=Cc1[nH]c2cc(F)ccc2c1C[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C40H47F6N5O4.C38H37F6N5O4.C33H37F6N7O2.C25H23F6N5.C22H19F3N2O3.C16H22F3N3O2.C9H17NO4.C5H10O2/c1-7-22(3)36(53)51-21-40(45,46)18-27(51)19-49-32-12-10-25(42)15-31(32)48-35(49)34-29(28-11-9-24(41)14-30(28)47-34)16-26-17-39(43,44)20-50(26)37(54)23(8-2)13-33(52)55-38(4,5)6;1-36(2,3)53-35(51)49-21-38(43,44)17-26(49)18-47-31-12-10-24(40)14-30(31)46-33(47)32-28(27-11-9-23(39)13-29(27)45-32)15-25-16-37(41,42)20-48(25)34(50)52-19-22-7-5-4-6-8-22;1-3-23(40)30(47)45-15-32(36,37)12-19(45)11-22-21-7-5-17(34)9-25(21)42-28(22)29-43-26-10-18(35)6-8-27(26)44(29)14-20-13-33(38,39)16-46(20)31(48)24(41)4-2;26-13-1-3-17-18(7-15-8-24(28,29)11-32-15)22(34-19(17)5-13)23-35-20-6-14(27)2-4-21(20)36(23)10-16-9-25(30,31)12-33-16;23-15-6-7-17-18(20(11-28)26-19(17)8-15)9-16-10-22(24,25)13-27(16)21(29)30-12-14-4-2-1-3-5-14;1-15(2,3)24-14(23)22-9-16(18,19)7-11(22)8-21-13-5-4-10(17)6-12(13)20;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-3-4(2)5(6)7/h9-12,14-15,22-23,26-27,47H,7-8,13,16-21H2,1-6H3;4-14,25-26,45H,15-21H2,1-3H3;5-10,19-20,23-24,42H,3-4,11-16,40-41H2,1-2H3;1-6,15-16,32-34H,7-12H2;1-8,11,16,26H,9-10,12-13H2;4-6,11,21H,7-9,20H2,1-3H3;6H,1-5H3,(H,11,12);4H,3H2,1-2H3,(H,6,7)/t22-,23+,26+,27-;25-,26+;19-,20+,23+,24+;15-,16+;16-;11-;6-;4-/m01111000/s1
InChIKeyFKBJFYQJBFIFQM-MTDGNFESSA-N
XLogP37.55
TPSA611.29 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds44
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003769.88
LogP ≤ 537.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Analyze (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

benzyl 2-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]acetate
CID 138622417
benzyl (2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 141660467
benzyl N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 141660474
benzyl (2R,4S)-4-fluoro-2-[[2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 141660475
benzyl (2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 141660498
benzyl (2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 141660499
(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;benzyl 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-methyl-3-(3H-pyrrol-5-yl)propanoyl]amino]propanoate;benzyl 3-(1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 160251407
tert-butyl N-[(2S,5R)-5-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]-3-oxoheptan-2-yl]-N-methylcarbamate;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
CID 160804704
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339
N-(1-cyano-3-methylbutyl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide;3-ethyl-N-(2-ethyl-3-methylbutyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide;3-ethyl-N-(3-methylphenyl)-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)imidazo[4,5-b]pyridine-5-carboxamide;3-ethyl-N-(2-methylpropyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide;[(2S,4R)-1-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-4-methylpyrrolidin-2-yl]methyl formate;[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazol-5-yl]-(4-phenylpiperidin-1-yl)methanone
CID 167598470
benzyl (3R)-3-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate
CID 160497297
tert-butyl (2S,4S)-2-[[2-[3-[[(2S)-1-[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 160497298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 158056050) is (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CNc1ccc(F)cc1N.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CC(F)(F)CN2C(=O)OCc2ccccc2)nc2cc(F)ccc21.CC[C@H](C)C(=O)O.CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](C)CC)[nH]c2cc(F)ccc12.CC[C@H](N)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Fc1ccc2c(c1)nc(-c1[nH]c3cc(F)ccc3c1C[C@@H]1CC(F)(F)CN1)n2C[C@@H]1CC(F)(F)CN1.O=Cc1[nH]c2cc(F)ccc2c1C[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is FKBJFYQJBFIFQM-MTDGNFESSA-N. The full InChI is InChI=1S/C40H47F6N5O4.C38H37F6N5O4.C33H37F6N7O2.C25H23F6N5.C22H19F3N2O3.C16H22F3N3O2.C9H17NO4.C5H10O2/c1-7-22(3)36(53)51-21-40(45,46)18-27(51)19-49-32-12-10-25(42)15-31(32)48-35(49)34-29(28-11-9-24(41)14-30(28)47-34)16-26-17-39(43,44)20-50(26)37(54)23(8-2)13-33(52)55-38(4,5)6;1-36(2,3)53-35(51)49-21-38(43,44)17-26(49)18-47-31-12-10-24(40)14-30(31)46-33(47)32-28(27-11-9-23(39)13-29(27)45-32)15-25-16-37(41,42)20-48(25)34(50)52-19-22-7-5-4-6-8-22;1-3-23(40)30(47)45-15-32(36,37)12-19(45)11-22-21-7-5-17(34)9-25(21)42-28(22)29-43-26-10-18(35)6-8-27(26)44(29)14-20-13-33(38,39)16-46(20)31(48)24(41)4-2;26-13-1-3-17-18(7-15-8-24(28,29)11-32-15)22(34-19(17)5-13)23-35-20-6-14(27)2-4-21(20)36(23)10-16-9-25(30,31)12-33-16;23-15-6-7-17-18(20(11-28)26-19(17)8-15)9-16-10-22(24,25)13-27(16)21(29)30-12-14-4-2-1-3-5-14;1-15(2,3)24-14(23)22-9-16(18,19)7-11(22)8-21-13-5-4-10(17)6-12(13)20;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-3-4(2)5(6)7/h9-12,14-15,22-23,26-27,47H,7-8,13,16-21H2,1-6H3;4-14,25-26,45H,15-21H2,1-3H3;5-10,19-20,23-24,42H,3-4,11-16,40-41H2,1-2H3;1-6,15-16,32-34H,7-12H2;1-8,11,16,26H,9-10,12-13H2;4-6,11,21H,7-9,20H2,1-3H3;6H,1-5H3,(H,11,12);4H,3H2,1-2H3,(H,6,7)/t22-,23+,26+,27-;25-,26+;19-,20+,23+,24+;15-,16+;16-;11-;6-;4-/m01111000/s1.
What are the key properties of (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 3769.88 g/mol, XLogP of 37.55, 44 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R)-2-[[2-[1-[[(2S)-1-[(2S)-2-aminobutanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidin-1-yl]butan-1-one;benzyl (2R)-4,4-difluoro-2-[(6-fluoro-2-formyl-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(2-amino-4-fluoroanilino)methyl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2R)-2-[[2-[1-[[(2S)-4,4-difluoro-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4,4-difluoropyrrolidine-1-carbonyl]pentanoate;1-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-2-[3-[[(2R)-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazole;(2S)-2-methylbutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 158056050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).