(2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C228H272F2N46O23S4 — CID 160819399

IUPAC(2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c(C6CCCC6)nc54)c3)cc2[nH]1)C(C)C.CC(C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)nc54)c3)cc2[nH]1.COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(CN(C(=O)C(NC(C)=O)C(C)C)C6CCCCC6)[nH]5)s4)ccc32)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cnc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ncc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)sc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4C(=O)OC(C)(C)C)nc32)c1
InChIInChI=1S/C43H54N8O5S.2C39H47N9O5S.C37H44N6O4S.C36H42F2N8O2.C34H38N6O2/c1-24(2)37(45-26(5)52)42(54)51(29-11-8-7-9-12-29)23-36-44-22-32(46-36)35-19-18-34(57-35)28-14-16-30-27(21-28)15-17-31-39(30)48-40(47-31)33-13-10-20-50(33)41(53)38(25(3)4)49-43(55)56-6;1-20(2)31(42-22(5)49)37(50)47-15-7-9-28(47)34-40-18-27(44-34)30-19-41-36(54-30)24-11-13-25-23(17-24)12-14-26-33(25)45-35(43-26)29-10-8-16-48(29)38(51)32(21(3)4)46-39(52)53-6;1-20(2)31(42-22(5)49)37(50)47-15-7-9-28(47)34-40-18-27(44-34)36-41-19-30(54-36)24-11-13-25-23(17-24)12-14-26-33(25)45-35(43-26)29-10-8-16-48(29)38(51)32(21(3)4)46-39(52)53-6;1-21-18-29(26-20-38-32(40-26)27-10-8-16-42(27)34(44)46-36(2,3)4)48-31(21)23-12-14-24-22(19-23)13-15-25-30(24)41-33(39-25)28-11-9-17-43(28)35(45)47-37(5,6)7;1-18(2)29(39)34(47)45-13-5-6-27(45)32-42-25-12-9-22-14-20(7-10-23(22)31(25)44-32)21-8-11-24-26(15-21)43-33(41-24)28-16-36(37,38)17-46(28)35(48)30(40)19(3)4;1-19(2)30(35-20(3)41)34(42)40-16-6-9-29(40)33-36-26-14-11-23(18-28(26)38-33)22-10-13-25-24(17-22)12-15-27-31(25)39-32(37-27)21-7-4-5-8-21/h14-19,21-22,24-25,29,33,37-38H,7-13,20,23H2,1-6H3,(H,44,46)(H,45,52)(H,47,48)(H,49,55);2*11-14,17-21,28-29,31-32H,7-10,15-16H2,1-6H3,(H,40,44)(H,42,49)(H,43,45)(H,46,52);12-15,18-20,27-28H,8-11,16-17H2,1-7H3,(H,38,40)(H,39,41);7-12,14-15,18-19,27-30H,5-6,13,16-17,39-40H2,1-4H3,(H,41,43)(H,42,44);10-15,17-19,21,29-30H,4-9,16H2,1-3H3,(H,35,41)(H,36,38)(H,37,39)/t33-,37?,38?;28-,29-,31-,32-;28-,29-,31-,32?;27-,28-;27-,28-,29-,30-;29-,30-/m000000/s1
InChIKeySFIJZTPWAIMZNF-ZZNXUQGESA-N
MW4191.25 g/mol
LogP41.72
Rot. Bonds49

About (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160819399) has the molecular formula C228H272F2N46O23S4 and a molecular weight of 4191.25 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID160819399
Molecular FormulaC228H272F2N46O23S4
Molecular Weight4191.25 g/mol
Exact Mass4188.04
IUPAC Name(2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c(C6CCCC6)nc54)c3)cc2[nH]1)C(C)C.CC(C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)nc54)c3)cc2[nH]1.COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(CN(C(=O)C(NC(C)=O)C(C)C)C6CCCCC6)[nH]5)s4)ccc32)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cnc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ncc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)sc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4C(=O)OC(C)(C)C)nc32)c1
InChIInChI=1S/C43H54N8O5S.2C39H47N9O5S.C37H44N6O4S.C36H42F2N8O2.C34H38N6O2/c1-24(2)37(45-26(5)52)42(54)51(29-11-8-7-9-12-29)23-36-44-22-32(46-36)35-19-18-34(57-35)28-14-16-30-27(21-28)15-17-31-39(30)48-40(47-31)33-13-10-20-50(33)41(53)38(25(3)4)49-43(55)56-6;1-20(2)31(42-22(5)49)37(50)47-15-7-9-28(47)34-40-18-27(44-34)30-19-41-36(54-30)24-11-13-25-23(17-24)12-14-26-33(25)45-35(43-26)29-10-8-16-48(29)38(51)32(21(3)4)46-39(52)53-6;1-20(2)31(42-22(5)49)37(50)47-15-7-9-28(47)34-40-18-27(44-34)36-41-19-30(54-36)24-11-13-25-23(17-24)12-14-26-33(25)45-35(43-26)29-10-8-16-48(29)38(51)32(21(3)4)46-39(52)53-6;1-21-18-29(26-20-38-32(40-26)27-10-8-16-42(27)34(44)46-36(2,3)4)48-31(21)23-12-14-24-22(19-23)13-15-25-30(24)41-33(39-25)28-11-9-17-43(28)35(45)47-37(5,6)7;1-18(2)29(39)34(47)45-13-5-6-27(45)32-42-25-12-9-22-14-20(7-10-23(22)31(25)44-32)21-8-11-24-26(15-21)43-33(41-24)28-16-36(37,38)17-46(28)35(48)30(40)19(3)4;1-19(2)30(35-20(3)41)34(42)40-16-6-9-29(40)33-36-26-14-11-23(18-28(26)38-33)22-10-13-25-24(17-22)12-15-27-31(25)39-32(37-27)21-7-4-5-8-21/h14-19,21-22,24-25,29,33,37-38H,7-13,20,23H2,1-6H3,(H,44,46)(H,45,52)(H,47,48)(H,49,55);2*11-14,17-21,28-29,31-32H,7-10,15-16H2,1-6H3,(H,40,44)(H,42,49)(H,43,45)(H,46,52);12-15,18-20,27-28H,8-11,16-17H2,1-7H3,(H,38,40)(H,39,41);7-12,14-15,18-19,27-30H,5-6,13,16-17,39-40H2,1-4H3,(H,41,43)(H,42,44);10-15,17-19,21,29-30H,4-9,16H2,1-3H3,(H,35,41)(H,36,38)(H,37,39)/t33-,37?,38?;28-,29-,31-,32-;28-,29-,31-,32?;27-,28-;27-,28-,29-,30-;29-,30-/m000000/s1
InChIKeySFIJZTPWAIMZNF-ZZNXUQGESA-N
XLogP41.72
TPSA895.24 Ų
H-Bond Donors21
H-Bond Acceptors43
Rotatable Bonds49
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004191.25
LogP ≤ 541.72
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1043

Analyze (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160819399) is (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c(C6CCCC6)nc54)c3)cc2[nH]1)C(C)C.CC(C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)nc54)c3)cc2[nH]1.COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(CN(C(=O)C(NC(C)=O)C(C)C)C6CCCCC6)[nH]5)s4)ccc32)[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cnc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ncc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)s4)ccc32)[nH]1)C(C)C.Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)sc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4C(=O)OC(C)(C)C)nc32)c1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SFIJZTPWAIMZNF-ZZNXUQGESA-N. The full InChI is InChI=1S/C43H54N8O5S.2C39H47N9O5S.C37H44N6O4S.C36H42F2N8O2.C34H38N6O2/c1-24(2)37(45-26(5)52)42(54)51(29-11-8-7-9-12-29)23-36-44-22-32(46-36)35-19-18-34(57-35)28-14-16-30-27(21-28)15-17-31-39(30)48-40(47-31)33-13-10-20-50(33)41(53)38(25(3)4)49-43(55)56-6;1-20(2)31(42-22(5)49)37(50)47-15-7-9-28(47)34-40-18-27(44-34)30-19-41-36(54-30)24-11-13-25-23(17-24)12-14-26-33(25)45-35(43-26)29-10-8-16-48(29)38(51)32(21(3)4)46-39(52)53-6;1-20(2)31(42-22(5)49)37(50)47-15-7-9-28(47)34-40-18-27(44-34)36-41-19-30(54-36)24-11-13-25-23(17-24)12-14-26-33(25)45-35(43-26)29-10-8-16-48(29)38(51)32(21(3)4)46-39(52)53-6;1-21-18-29(26-20-38-32(40-26)27-10-8-16-42(27)34(44)46-36(2,3)4)48-31(21)23-12-14-24-22(19-23)13-15-25-30(24)41-33(39-25)28-11-9-17-43(28)35(45)47-37(5,6)7;1-18(2)29(39)34(47)45-13-5-6-27(45)32-42-25-12-9-22-14-20(7-10-23(22)31(25)44-32)21-8-11-24-26(15-21)43-33(41-24)28-16-36(37,38)17-46(28)35(48)30(40)19(3)4;1-19(2)30(35-20(3)41)34(42)40-16-6-9-29(40)33-36-26-14-11-23(18-28(26)38-33)22-10-13-25-24(17-22)12-15-27-31(25)39-32(37-27)21-7-4-5-8-21/h14-19,21-22,24-25,29,33,37-38H,7-13,20,23H2,1-6H3,(H,44,46)(H,45,52)(H,47,48)(H,49,55);2*11-14,17-21,28-29,31-32H,7-10,15-16H2,1-6H3,(H,40,44)(H,42,49)(H,43,45)(H,46,52);12-15,18-20,27-28H,8-11,16-17H2,1-7H3,(H,38,40)(H,39,41);7-12,14-15,18-19,27-30H,5-6,13,16-17,39-40H2,1-4H3,(H,41,43)(H,42,44);10-15,17-19,21,29-30H,4-9,16H2,1-3H3,(H,35,41)(H,36,38)(H,37,39)/t33-,37?,38?;28-,29-,31-,32-;28-,29-,31-,32?;27-,28-;27-,28-,29-,30-;29-,30-/m000000/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
(2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4191.25 g/mol, XLogP of 41.72, 49 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;tert-butyl (2S)-2-[7-[3-methyl-5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate;N-[(2S)-1-[(2S)-2-[6-(2-cyclopentyl-3H-benzo[e]benzimidazol-7-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;methyl N-[1-[(2S)-2-[7-[5-[2-[[(2-acetamido-3-methylbutanoyl)-cyclohexylamino]methyl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-thiazol-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160819399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).