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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C174H210F4N34O28 — CID 157136884

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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(=O)CO)C(C)C)[nH]4)cc4c2N3CCC4)[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)c4c2N3CCC4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)Oc2ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc2N4CCC3)[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)c4c2N3CCC4)[nH]1)C(C)C
InChIInChI=1S/C45H55N7O7.C43H49F4N9O7.2C43H53N9O7/c1-25(2)31(20-30(54)24-53)44(56)51-15-7-11-37(51)43-47-23-34(49-43)29-17-28-9-6-14-50-35-13-12-27(18-38(35)59-39(19-29)41(28)50)33-22-46-42(48-33)36-10-8-16-52(36)45(57)32(26(3)4)21-40(55)58-5;1-21(2)34(52-33(58)18-57)39(59)55-19-43(46,47)15-30(55)38-49-17-27(51-38)24-9-11-31-36-25(24)7-6-12-54(36)28-10-8-23(13-32(28)63-31)26-16-48-37(50-26)29-14-42(44,45)20-56(29)40(60)35(22(3)4)53-41(61)62-5;1-23(2)36(48-35(54)22-53)41(55)51-17-8-11-32(51)40-45-21-29(47-40)26-13-15-33-38-27(26)9-6-16-50(38)30-14-12-25(19-34(30)59-33)28-20-44-39(46-28)31-10-7-18-52(31)42(56)37(24(3)4)49-43(57)58-5;1-23(2)36(48-35(54)22-53)41(55)51-15-7-10-30(51)39-44-20-28(46-39)25-12-13-33-32(18-25)50-14-6-9-26-17-27(19-34(59-33)38(26)50)29-21-45-40(47-29)31-11-8-16-52(31)42(56)37(24(3)4)49-43(57)58-5/h12-13,17-19,22-23,25-26,31-32,36-37,53H,6-11,14-16,20-21,24H2,1-5H3,(H,46,48)(H,47,49);8-11,13,16-17,21-22,29-30,34-35,57H,6-7,12,14-15,18-20H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,61);12-15,19-21,23-24,31-32,36-37,53H,6-11,16-18,22H2,1-5H3,(H,44,46)(H,45,47)(H,48,54)(H,49,57);12-13,17-21,23-24,30-31,36-37,53H,6-11,14-16,22H2,1-5H3,(H,44,46)(H,45,47)(H,48,54)(H,49,57)/t31-,32-,36-,37-;29-,30-,34-,35-;31-,32-,36-,37-;30-,31-,36-,37-/m0000/s1
InChIKeyAJSNOSWLOPTGIB-PYRJXEKSSA-N
MW3301.80 g/mol
LogP24.03
Rot. Bonds46

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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157136884) has the molecular formula C174H210F4N34O28 and a molecular weight of 3301.80 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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID157136884
Molecular FormulaC174H210F4N34O28
Molecular Weight3301.80 g/mol
Exact Mass3299.60
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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(=O)CO)C(C)C)[nH]4)cc4c2N3CCC4)[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)c4c2N3CCC4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)Oc2ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc2N4CCC3)[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)c4c2N3CCC4)[nH]1)C(C)C
InChIInChI=1S/C45H55N7O7.C43H49F4N9O7.2C43H53N9O7/c1-25(2)31(20-30(54)24-53)44(56)51-15-7-11-37(51)43-47-23-34(49-43)29-17-28-9-6-14-50-35-13-12-27(18-38(35)59-39(19-29)41(28)50)33-22-46-42(48-33)36-10-8-16-52(36)45(57)32(26(3)4)21-40(55)58-5;1-21(2)34(52-33(58)18-57)39(59)55-19-43(46,47)15-30(55)38-49-17-27(51-38)24-9-11-31-36-25(24)7-6-12-54(36)28-10-8-23(13-32(28)63-31)26-16-48-37(50-26)29-14-42(44,45)20-56(29)40(60)35(22(3)4)53-41(61)62-5;1-23(2)36(48-35(54)22-53)41(55)51-17-8-11-32(51)40-45-21-29(47-40)26-13-15-33-38-27(26)9-6-16-50(38)30-14-12-25(19-34(30)59-33)28-20-44-39(46-28)31-10-7-18-52(31)42(56)37(24(3)4)49-43(57)58-5;1-23(2)36(48-35(54)22-53)41(55)51-15-7-10-30(51)39-44-20-28(46-39)25-12-13-33-32(18-25)50-14-6-9-26-17-27(19-34(59-33)38(26)50)29-21-45-40(47-29)31-11-8-16-52(31)42(56)37(24(3)4)49-43(57)58-5/h12-13,17-19,22-23,25-26,31-32,36-37,53H,6-11,14-16,20-21,24H2,1-5H3,(H,46,48)(H,47,49);8-11,13,16-17,21-22,29-30,34-35,57H,6-7,12,14-15,18-20H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,61);12-15,19-21,23-24,31-32,36-37,53H,6-11,16-18,22H2,1-5H3,(H,44,46)(H,45,47)(H,48,54)(H,49,57);12-13,17-21,23-24,30-31,36-37,53H,6-11,14-16,22H2,1-5H3,(H,44,46)(H,45,47)(H,48,54)(H,49,57)/t31-,32-,36-,37-;29-,30-,34-,35-;31-,32-,36-,37-;30-,31-,36-,37-/m0000/s1
InChIKeyAJSNOSWLOPTGIB-PYRJXEKSSA-N
XLogP24.03
TPSA768.38 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds46
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003301.80
LogP ≤ 524.03
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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157136884) 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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(=O)CO)C(C)C)[nH]4)cc4c2N3CCC4)[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)c4c2N3CCC4)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)Oc2ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc2N4CCC3)[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)c4c2N3CCC4)[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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is AJSNOSWLOPTGIB-PYRJXEKSSA-N. The full InChI is InChI=1S/C45H55N7O7.C43H49F4N9O7.2C43H53N9O7/c1-25(2)31(20-30(54)24-53)44(56)51-15-7-11-37(51)43-47-23-34(49-43)29-17-28-9-6-14-50-35-13-12-27(18-38(35)59-39(19-29)41(28)50)33-22-46-42(48-33)36-10-8-16-52(36)45(57)32(26(3)4)21-40(55)58-5;1-21(2)34(52-33(58)18-57)39(59)55-19-43(46,47)15-30(55)38-49-17-27(51-38)24-9-11-31-36-25(24)7-6-12-54(36)28-10-8-23(13-32(28)63-31)26-16-48-37(50-26)29-14-42(44,45)20-56(29)40(60)35(22(3)4)53-41(61)62-5;1-23(2)36(48-35(54)22-53)41(55)51-17-8-11-32(51)40-45-21-29(47-40)26-13-15-33-38-27(26)9-6-16-50(38)30-14-12-25(19-34(30)59-33)28-20-44-39(46-28)31-10-7-18-52(31)42(56)37(24(3)4)49-43(57)58-5;1-23(2)36(48-35(54)22-53)41(55)51-15-7-10-30(51)39-44-20-28(46-39)25-12-13-33-32(18-25)50-14-6-9-26-17-27(19-34(59-33)38(26)50)29-21-45-40(47-29)31-11-8-16-52(31)42(56)37(24(3)4)49-43(57)58-5/h12-13,17-19,22-23,25-26,31-32,36-37,53H,6-11,14-16,20-21,24H2,1-5H3,(H,46,48)(H,47,49);8-11,13,16-17,21-22,29-30,34-35,57H,6-7,12,14-15,18-20H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,61);12-15,19-21,23-24,31-32,36-37,53H,6-11,16-18,22H2,1-5H3,(H,44,46)(H,45,47)(H,48,54)(H,49,57);12-13,17-21,23-24,30-31,36-37,53H,6-11,14-16,22H2,1-5H3,(H,44,46)(H,45,47)(H,48,54)(H,49,57)/t31-,32-,36-,37-;29-,30-,34-,35-;31-,32-,36-,37-;30-,31-,36-,37-/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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 3301.80 g/mol, XLogP of 24.03, 46 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[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-11-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)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157136884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).