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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C173H203N29O31 — CID 161257259

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C2COc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc(c42)O3)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4cnn-3c24)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4occ-3c24)C1)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)cc2N4CCO3)[nH]1)C(C)C
InChIInChI=1S/C44H50N6O8.C44H52N6O8.C43H50N8O7.C42H51N9O8/c1-23(2)29(18-38(53)56-5)43(54)49-14-6-8-33(49)31-16-26(19-45-31)25-10-11-27-30-22-57-41-28(12-13-35(39(30)41)58-36(27)17-25)32-20-46-42(47-32)34-9-7-15-50(34)44(55)40(24(3)4)48-37(52)21-51;1-23(2)28(18-39(53)56-5)43(54)49-12-6-8-33(49)31-15-27(19-45-31)25-10-11-35-29(14-25)30-22-57-36-16-26(17-37(58-35)40(30)36)32-20-46-42(47-32)34-9-7-13-50(34)44(55)41(24(3)4)48-38(52)21-51;1-23(2)28(18-38(54)57-5)42(55)49-14-6-8-32(49)30-16-26(19-44-30)25-10-12-33-36(17-25)58-35-13-11-27(29-20-46-51(33)40(29)35)31-21-45-41(47-31)34-9-7-15-50(34)43(56)39(24(3)4)48-37(53)22-52;1-22(2)35(47-34(53)21-52)40(54)50-12-6-8-28(50)38-43-19-26(45-38)24-10-11-31-30(16-24)49-14-15-58-32-17-25(18-33(59-31)37(32)49)27-20-44-39(46-27)29-9-7-13-51(29)41(55)36(23(3)4)48-42(56)57-5/h10-13,17,19-20,22-24,29,33-34,40,51H,6-9,14-16,18,21H2,1-5H3,(H,46,47)(H,48,52);10-11,14,16-17,19-20,23-24,28,30,33-34,41,51H,6-9,12-13,15,18,21-22H2,1-5H3,(H,46,47)(H,48,52);10-13,17,19-21,23-24,28,32,34,39,52H,6-9,14-16,18,22H2,1-5H3,(H,45,47)(H,48,53);10-11,16-20,22-23,28-29,35-36,52H,6-9,12-15,21H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)(H,48,56)/t29-,33-,34-,40-;28-,30?,33-,34-,41-;28-,32-,34-,39-;28-,29-,35-,36-/m0000/s1
InChIKeyVCBWRIJIOIDGED-NIEAHTFKSA-N
MW3184.70 g/mol
LogP22.19
Rot. Bonds47

About 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 161257259) has the molecular formula C173H203N29O31 and a molecular weight of 3184.70 g/mol. Its IUPAC name is 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID161257259
Molecular FormulaC173H203N29O31
Molecular Weight3184.70 g/mol
Exact Mass3182.52
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C2COc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc(c42)O3)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4cnn-3c24)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4occ-3c24)C1)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)cc2N4CCO3)[nH]1)C(C)C
InChIInChI=1S/C44H50N6O8.C44H52N6O8.C43H50N8O7.C42H51N9O8/c1-23(2)29(18-38(53)56-5)43(54)49-14-6-8-33(49)31-16-26(19-45-31)25-10-11-27-30-22-57-41-28(12-13-35(39(30)41)58-36(27)17-25)32-20-46-42(47-32)34-9-7-15-50(34)44(55)40(24(3)4)48-37(52)21-51;1-23(2)28(18-39(53)56-5)43(54)49-12-6-8-33(49)31-15-27(19-45-31)25-10-11-35-29(14-25)30-22-57-36-16-26(17-37(58-35)40(30)36)32-20-46-42(47-32)34-9-7-13-50(34)44(55)41(24(3)4)48-38(52)21-51;1-23(2)28(18-38(54)57-5)42(55)49-14-6-8-32(49)30-16-26(19-44-30)25-10-12-33-36(17-25)58-35-13-11-27(29-20-46-51(33)40(29)35)31-21-45-41(47-31)34-9-7-15-50(34)43(56)39(24(3)4)48-37(53)22-52;1-22(2)35(47-34(53)21-52)40(54)50-12-6-8-28(50)38-43-19-26(45-38)24-10-11-31-30(16-24)49-14-15-58-32-17-25(18-33(59-31)37(32)49)27-20-44-39(46-27)29-9-7-13-51(29)41(55)36(23(3)4)48-42(56)57-5/h10-13,17,19-20,22-24,29,33-34,40,51H,6-9,14-16,18,21H2,1-5H3,(H,46,47)(H,48,52);10-11,14,16-17,19-20,23-24,28,30,33-34,41,51H,6-9,12-13,15,18,21-22H2,1-5H3,(H,46,47)(H,48,52);10-13,17,19-21,23-24,28,32,34,39,52H,6-9,14-16,18,22H2,1-5H3,(H,45,47)(H,48,53);10-11,16-20,22-23,28-29,35-36,52H,6-9,12-15,21H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)(H,48,56)/t29-,33-,34-,40-;28-,30?,33-,34-,41-;28-,32-,34-,39-;28-,29-,35-,36-/m0000/s1
InChIKeyVCBWRIJIOIDGED-NIEAHTFKSA-N
XLogP22.19
TPSA747.09 Ų
H-Bond Donors14
H-Bond Acceptors42
Rotatable Bonds47
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003184.70
LogP ≤ 522.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1042

Analyze 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-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-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 161257259) is 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C2COc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc(c42)O3)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4cnn-3c24)C1)C(C)C.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)c4occ-3c24)C1)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)cc2N4CCO3)[nH]1)C(C)C.
What is the InChIKey of 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is VCBWRIJIOIDGED-NIEAHTFKSA-N. The full InChI is InChI=1S/C44H50N6O8.C44H52N6O8.C43H50N8O7.C42H51N9O8/c1-23(2)29(18-38(53)56-5)43(54)49-14-6-8-33(49)31-16-26(19-45-31)25-10-11-27-30-22-57-41-28(12-13-35(39(30)41)58-36(27)17-25)32-20-46-42(47-32)34-9-7-15-50(34)44(55)40(24(3)4)48-37(52)21-51;1-23(2)28(18-39(53)56-5)43(54)49-12-6-8-33(49)31-15-27(19-45-31)25-10-11-35-29(14-25)30-22-57-36-16-26(17-37(58-35)40(30)36)32-20-46-42(47-32)34-9-7-13-50(34)44(55)41(24(3)4)48-38(52)21-51;1-23(2)28(18-38(54)57-5)42(55)49-14-6-8-32(49)30-16-26(19-44-30)25-10-12-33-36(17-25)58-35-13-11-27(29-20-46-51(33)40(29)35)31-21-45-41(47-31)34-9-7-15-50(34)43(56)39(24(3)4)48-37(53)22-52;1-22(2)35(47-34(53)21-52)40(54)50-12-6-8-28(50)38-43-19-26(45-38)24-10-11-31-30(16-24)49-14-15-58-32-17-25(18-33(59-31)37(32)49)27-20-44-39(46-27)29-9-7-13-51(29)41(55)36(23(3)4)48-42(56)57-5/h10-13,17,19-20,22-24,29,33-34,40,51H,6-9,14-16,18,21H2,1-5H3,(H,46,47)(H,48,52);10-11,14,16-17,19-20,23-24,28,30,33-34,41,51H,6-9,12-13,15,18,21-22H2,1-5H3,(H,46,47)(H,48,52);10-13,17,19-21,23-24,28,32,34,39,52H,6-9,14-16,18,22H2,1-5H3,(H,45,47)(H,48,53);10-11,16-20,22-23,28-29,35-36,52H,6-9,12-15,21H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)(H,48,56)/t29-,33-,34-,40-;28-,30?,33-,34-,41-;28-,32-,34-,39-;28-,29-,35-,36-/m0000/s1.
What are the key properties of 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 3184.70 g/mol, XLogP of 22.19, 47 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-8,14-dioxa-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 (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[11-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-3-[(2S)-2-[4-[12-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 161257259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).