methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C170H194F8N34O28 — CID 159715864

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)-n2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc(c42)O3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4c2N3CC4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4ccn-3c24)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4c2N3CC4)[nH]1)C(C)C
InChIInChI=1S/C44H51N7O7.C42H47F4N9O7.C42H45F4N9O7.C42H51N9O7/c1-24(2)30(20-39(54)57-5)43(55)50-13-6-8-33(50)31-17-29(21-45-31)26-10-11-36-35(18-26)49-15-12-27-16-28(19-37(58-36)41(27)49)32-22-46-42(47-32)34-9-7-14-51(34)44(56)40(25(3)4)48-38(53)23-52;2*1-20(2)33(51-32(57)17-56)38(58)54-18-42(45,46)14-29(54)37-48-16-26(50-37)23-7-9-30-35-24(23)10-11-53(35)27-8-6-22(12-31(27)62-30)25-15-47-36(49-25)28-13-41(43,44)19-55(28)39(59)34(21(3)4)52-40(60)61-5;1-22(2)35(47-34(53)21-52)40(54)50-15-7-9-31(50)39-44-20-28(46-39)25-11-13-32-37-26(25)14-17-49(37)29-12-10-24(18-33(29)58-32)27-19-43-38(45-27)30-8-6-16-51(30)41(55)36(23(3)4)48-42(56)57-5/h10-12,15-16,18-19,21-22,24-25,30,33-34,40,52H,6-9,13-14,17,20,23H2,1-5H3,(H,46,47)(H,48,53);6-9,12,15-16,20-21,28-29,33-34,56H,10-11,13-14,17-19H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,60);6-12,15-16,20-21,28-29,33-34,56H,13-14,17-19H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,60);10-13,18-20,22-23,30-31,35-36,52H,6-9,14-17,21H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)(H,48,56)/t30-,33-,34-,40-;2*28-,29-,33-,34-;30-,31-,35-,36-/m0000/s1
InChIKeyMZKOKXSORMBGQO-RDXSEVJUSA-N
MW3313.62 g/mol
LogP22.49
Rot. Bonds45

About methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159715864) has the molecular formula C170H194F8N34O28 and a molecular weight of 3313.62 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159715864
Molecular FormulaC170H194F8N34O28
Molecular Weight3313.62 g/mol
Exact Mass3311.47
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)-n2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc(c42)O3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4c2N3CC4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4ccn-3c24)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4c2N3CC4)[nH]1)C(C)C
InChIInChI=1S/C44H51N7O7.C42H47F4N9O7.C42H45F4N9O7.C42H51N9O7/c1-24(2)30(20-39(54)57-5)43(55)50-13-6-8-33(50)31-17-29(21-45-31)26-10-11-36-35(18-26)49-15-12-27-16-28(19-37(58-36)41(27)49)32-22-46-42(47-32)34-9-7-14-51(34)44(56)40(25(3)4)48-38(53)23-52;2*1-20(2)33(51-32(57)17-56)38(58)54-18-42(45,46)14-29(54)37-48-16-26(50-37)23-7-9-30-35-24(23)10-11-53(35)27-8-6-22(12-31(27)62-30)25-15-47-36(49-25)28-13-41(43,44)19-55(28)39(59)34(21(3)4)52-40(60)61-5;1-22(2)35(47-34(53)21-52)40(54)50-15-7-9-31(50)39-44-20-28(46-39)25-11-13-32-37-26(25)14-17-49(37)29-12-10-24(18-33(29)58-32)27-19-43-38(45-27)30-8-6-16-51(30)41(55)36(23(3)4)48-42(56)57-5/h10-12,15-16,18-19,21-22,24-25,30,33-34,40,52H,6-9,13-14,17,20,23H2,1-5H3,(H,46,47)(H,48,53);6-9,12,15-16,20-21,28-29,33-34,56H,10-11,13-14,17-19H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,60);6-12,15-16,20-21,28-29,33-34,56H,13-14,17-19H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,60);10-13,18-20,22-23,30-31,35-36,52H,6-9,14-17,21H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)(H,48,56)/t30-,33-,34-,40-;2*28-,29-,33-,34-;30-,31-,35-,36-/m0000/s1
InChIKeyMZKOKXSORMBGQO-RDXSEVJUSA-N
XLogP22.49
TPSA767.47 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds45
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003313.62
LogP ≤ 522.49
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159715864) is methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)-n2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc(c42)O3)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4c2N3CC4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4ccn-3c24)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4c2N3CC4)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MZKOKXSORMBGQO-RDXSEVJUSA-N. The full InChI is InChI=1S/C44H51N7O7.C42H47F4N9O7.C42H45F4N9O7.C42H51N9O7/c1-24(2)30(20-39(54)57-5)43(55)50-13-6-8-33(50)31-17-29(21-45-31)26-10-11-36-35(18-26)49-15-12-27-16-28(19-37(58-36)41(27)49)32-22-46-42(47-32)34-9-7-14-51(34)44(56)40(25(3)4)48-38(53)23-52;2*1-20(2)33(51-32(57)17-56)38(58)54-18-42(45,46)14-29(54)37-48-16-26(50-37)23-7-9-30-35-24(23)10-11-53(35)27-8-6-22(12-31(27)62-30)25-15-47-36(49-25)28-13-41(43,44)19-55(28)39(59)34(21(3)4)52-40(60)61-5;1-22(2)35(47-34(53)21-52)40(54)50-15-7-9-31(50)39-44-20-28(46-39)25-11-13-32-37-26(25)14-17-49(37)29-12-10-24(18-33(29)58-32)27-19-43-38(45-27)30-8-6-16-51(30)41(55)36(23(3)4)48-42(56)57-5/h10-12,15-16,18-19,21-22,24-25,30,33-34,40,52H,6-9,13-14,17,20,23H2,1-5H3,(H,46,47)(H,48,53);6-9,12,15-16,20-21,28-29,33-34,56H,10-11,13-14,17-19H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,60);6-12,15-16,20-21,28-29,33-34,56H,13-14,17-19H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)(H,52,60);10-13,18-20,22-23,30-31,35-36,52H,6-9,14-17,21H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)(H,48,56)/t30-,33-,34-,40-;2*28-,29-,33-,34-;30-,31-,35-,36-/m0000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3313.62 g/mol, XLogP of 22.49, 45 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-4,4-difluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(2S)-1-[(2S)-2-[5-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159715864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).