methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C197H239F4N43O31 — CID 160683168

IUPACmethyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(F)CC1c1nc2ccc(-c3cnc(/C=C/C4=CN=C(C5CCCN5C(=O)C(NC(=O)CO)C(C)C)C4)cn3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(C#CC4=CN=C(C5C6CCC(C6)N5C(=O)C(NC(=O)CO)C(C)C)C4)nc3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cnc(C(=O)C4=CN=C(C5CC(F)CN5C(=O)C(NC(=O)CO)C(C)C)C4)nc3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cnc(CC4=CN=C(C5CC(F)(F)CN5C(=O)C(NC(=O)CO)C(C)C)C4)cn3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H50N8O6.C40H48N8O6.C39H48FN9O6.C38H47F2N9O6.C38H46FN9O7/c1-23(2)36(48-42(55)56-5)40(53)49-16-6-7-34(49)39-45-31-15-11-26(19-32(31)46-39)28-9-13-29(43-21-28)12-8-25-17-33(44-20-25)38-27-10-14-30(18-27)50(38)41(54)37(24(3)4)47-35(52)22-51;1-23(2)34(45-33(50)22-49)38(51)47-18-6-8-31(47)36-41-21-30(44-36)27-15-12-25(13-16-27)10-11-26-14-17-28-29(20-26)43-37(42-28)32-9-7-19-48(32)39(52)35(24(3)4)46-40(53)54-5;1-21(2)34(46-33(51)20-50)37(52)48-12-6-7-31(48)29-13-23(16-42-29)8-10-26-17-43-30(18-41-26)24-9-11-27-28(14-24)45-36(44-27)32-15-25(40)19-49(32)38(53)35(22(3)4)47-39(54)55-5;1-20(2)32(46-31(51)18-50)36(53)49-19-38(39,40)14-30(49)27-12-22(15-42-27)11-24-16-43-28(17-41-24)23-8-9-25-26(13-23)45-34(44-25)29-7-6-10-48(29)35(52)33(21(3)4)47-37(54)55-5;1-19(2)31(45-30(50)18-49)37(53)48-17-24(39)13-29(48)27-12-22(14-40-27)33(51)35-41-15-23(16-42-35)21-8-9-25-26(11-21)44-34(43-25)28-7-6-10-47(28)36(52)32(20(3)4)46-38(54)55-5/h9,11,13,15,19-21,23-24,27,30,34,36-38,51H,6-7,10,14,16-18,22H2,1-5H3,(H,45,46)(H,47,52)(H,48,55);12-17,20-21,23-24,31-32,34-35,49H,6-9,18-19,22H2,1-5H3,(H,41,44)(H,42,43)(H,45,50)(H,46,53);8-11,14,16-18,21-22,25,31-32,34-35,50H,6-7,12-13,15,19-20H2,1-5H3,(H,44,45)(H,46,51)(H,47,54);8-9,13,15-17,20-21,29-30,32-33,50H,6-7,10-12,14,18-19H2,1-5H3,(H,44,45)(H,46,51)(H,47,54);8-9,11,14-16,19-20,24,28-29,31-32,49H,6-7,10,12-13,17-18H2,1-5H3,(H,43,44)(H,45,50)(H,46,54)/b;;10-8+;;/t;31-,32-,34-,35-;;;/m.0.../s1
InChIKeyROKLPKNXTDZXPB-GROQJPAQSA-N
MW3781.34 g/mol
LogP19.08
Rot. Bonds56

About methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160683168) has the molecular formula C197H239F4N43O31 and a molecular weight of 3781.34 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID160683168
Molecular FormulaC197H239F4N43O31
Molecular Weight3781.34 g/mol
Exact Mass3778.84
IUPAC Namemethyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(F)CC1c1nc2ccc(-c3cnc(/C=C/C4=CN=C(C5CCCN5C(=O)C(NC(=O)CO)C(C)C)C4)cn3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(C#CC4=CN=C(C5C6CCC(C6)N5C(=O)C(NC(=O)CO)C(C)C)C4)nc3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cnc(C(=O)C4=CN=C(C5CC(F)CN5C(=O)C(NC(=O)CO)C(C)C)C4)nc3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cnc(CC4=CN=C(C5CC(F)(F)CN5C(=O)C(NC(=O)CO)C(C)C)C4)cn3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H50N8O6.C40H48N8O6.C39H48FN9O6.C38H47F2N9O6.C38H46FN9O7/c1-23(2)36(48-42(55)56-5)40(53)49-16-6-7-34(49)39-45-31-15-11-26(19-32(31)46-39)28-9-13-29(43-21-28)12-8-25-17-33(44-20-25)38-27-10-14-30(18-27)50(38)41(54)37(24(3)4)47-35(52)22-51;1-23(2)34(45-33(50)22-49)38(51)47-18-6-8-31(47)36-41-21-30(44-36)27-15-12-25(13-16-27)10-11-26-14-17-28-29(20-26)43-37(42-28)32-9-7-19-48(32)39(52)35(24(3)4)46-40(53)54-5;1-21(2)34(46-33(51)20-50)37(52)48-12-6-7-31(48)29-13-23(16-42-29)8-10-26-17-43-30(18-41-26)24-9-11-27-28(14-24)45-36(44-27)32-15-25(40)19-49(32)38(53)35(22(3)4)47-39(54)55-5;1-20(2)32(46-31(51)18-50)36(53)49-19-38(39,40)14-30(49)27-12-22(15-42-27)11-24-16-43-28(17-41-24)23-8-9-25-26(13-23)45-34(44-25)29-7-6-10-48(29)35(52)33(21(3)4)47-37(54)55-5;1-19(2)31(45-30(50)18-49)37(53)48-17-24(39)13-29(48)27-12-22(14-40-27)33(51)35-41-15-23(16-42-35)21-8-9-25-26(11-21)44-34(43-25)28-7-6-10-47(28)36(52)32(20(3)4)46-38(54)55-5/h9,11,13,15,19-21,23-24,27,30,34,36-38,51H,6-7,10,14,16-18,22H2,1-5H3,(H,45,46)(H,47,52)(H,48,55);12-17,20-21,23-24,31-32,34-35,49H,6-9,18-19,22H2,1-5H3,(H,41,44)(H,42,43)(H,45,50)(H,46,53);8-11,14,16-18,21-22,25,31-32,34-35,50H,6-7,12-13,15,19-20H2,1-5H3,(H,44,45)(H,46,51)(H,47,54);8-9,13,15-17,20-21,29-30,32-33,50H,6-7,10-12,14,18-19H2,1-5H3,(H,44,45)(H,46,51)(H,47,54);8-9,11,14-16,19-20,24,28-29,31-32,49H,6-7,10,12-13,17-18H2,1-5H3,(H,43,44)(H,45,50)(H,46,54)/b;;10-8+;;/t;31-,32-,34-,35-;;;/m.0.../s1
InChIKeyROKLPKNXTDZXPB-GROQJPAQSA-N
XLogP19.08
TPSA970.22 Ų
H-Bond Donors21
H-Bond Acceptors48
Rotatable Bonds56
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003781.34
LogP ≤ 519.08
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1048

Analyze methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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What is the IUPAC name of methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160683168) is methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(F)CC1c1nc2ccc(-c3cnc(/C=C/C4=CN=C(C5CCCN5C(=O)C(NC(=O)CO)C(C)C)C4)cn3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(C#CC4=CN=C(C5C6CCC(C6)N5C(=O)C(NC(=O)CO)C(C)C)C4)nc3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cnc(C(=O)C4=CN=C(C5CC(F)CN5C(=O)C(NC(=O)CO)C(C)C)C4)nc3)cc2[nH]1)C(C)C.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cnc(CC4=CN=C(C5CC(F)(F)CN5C(=O)C(NC(=O)CO)C(C)C)C4)cn3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ROKLPKNXTDZXPB-GROQJPAQSA-N. The full InChI is InChI=1S/C42H50N8O6.C40H48N8O6.C39H48FN9O6.C38H47F2N9O6.C38H46FN9O7/c1-23(2)36(48-42(55)56-5)40(53)49-16-6-7-34(49)39-45-31-15-11-26(19-32(31)46-39)28-9-13-29(43-21-28)12-8-25-17-33(44-20-25)38-27-10-14-30(18-27)50(38)41(54)37(24(3)4)47-35(52)22-51;1-23(2)34(45-33(50)22-49)38(51)47-18-6-8-31(47)36-41-21-30(44-36)27-15-12-25(13-16-27)10-11-26-14-17-28-29(20-26)43-37(42-28)32-9-7-19-48(32)39(52)35(24(3)4)46-40(53)54-5;1-21(2)34(46-33(51)20-50)37(52)48-12-6-7-31(48)29-13-23(16-42-29)8-10-26-17-43-30(18-41-26)24-9-11-27-28(14-24)45-36(44-27)32-15-25(40)19-49(32)38(53)35(22(3)4)47-39(54)55-5;1-20(2)32(46-31(51)18-50)36(53)49-19-38(39,40)14-30(49)27-12-22(15-42-27)11-24-16-43-28(17-41-24)23-8-9-25-26(13-23)45-34(44-25)29-7-6-10-48(29)35(52)33(21(3)4)47-37(54)55-5;1-19(2)31(45-30(50)18-49)37(53)48-17-24(39)13-29(48)27-12-22(14-40-27)33(51)35-41-15-23(16-42-35)21-8-9-25-26(11-21)44-34(43-25)28-7-6-10-47(28)36(52)32(20(3)4)46-38(54)55-5/h9,11,13,15,19-21,23-24,27,30,34,36-38,51H,6-7,10,14,16-18,22H2,1-5H3,(H,45,46)(H,47,52)(H,48,55);12-17,20-21,23-24,31-32,34-35,49H,6-9,18-19,22H2,1-5H3,(H,41,44)(H,42,43)(H,45,50)(H,46,53);8-11,14,16-18,21-22,25,31-32,34-35,50H,6-7,12-13,15,19-20H2,1-5H3,(H,44,45)(H,46,51)(H,47,54);8-9,13,15-17,20-21,29-30,32-33,50H,6-7,10-12,14,18-19H2,1-5H3,(H,44,45)(H,46,51)(H,47,54);8-9,11,14-16,19-20,24,28-29,31-32,49H,6-7,10,12-13,17-18H2,1-5H3,(H,43,44)(H,45,50)(H,46,54)/b;;10-8+;;/t;31-,32-,34-,35-;;;/m.0.../s1.
What are the key properties of methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3781.34 g/mol, XLogP of 19.08, 56 rotatable bonds, 21 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[6-[5-[[2-[4,4-difluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]methyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[2-[2-[4-fluoro-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrole-4-carbonyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[4-fluoro-2-[6-[5-[(E)-2-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]ethenyl]pyrazin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[2-[6-[6-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]ethynyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160683168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).