tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C151H158B2Cl5F4N19O19S4 — CID 159874373

IUPACtert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3c(Cl)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3c(Cl)c3cc(Cl)ccc32)[nH]1)C(C)C.Cc1cc(C2Oc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3-c3c(Cl)c4cc(Cl)ccc4n32)sc1C
InChIInChI=1S/C48H53FN8O6S.C41H46BClFN5O6S.C35H34Cl2FN5O4S.C27H25BCl2FNO3S/c1-23(2)41(54-46(59)61-8)44(58)55-13-9-10-34(55)42-50-22-32(53-42)27-16-30(49)40-36-18-28-15-26(11-12-33(28)56(36)45(62-38(40)20-27)39-14-24(3)25(4)64-39)31-21-51-43(52-31)37-19-29-17-35(29)57(37)47(60)63-48(5,6)7;1-20(2)34(47-39(51)52-9)37(50)48-14-10-11-29(48)36-45-19-27(46-36)23-16-26(44)32-30(17-23)53-38(31-15-21(3)22(4)56-31)49-28-13-12-24(18-25(28)33(43)35(32)49)42-54-40(5,6)41(7,8)55-42;1-16(2)30(41-35(45)46-5)33(44)42-10-6-7-25(42)32-39-15-23(40-32)19-12-22(38)28-26(13-19)47-34(27-11-17(3)18(4)48-27)43-24-9-8-20(36)14-21(24)29(37)31(28)43;1-13-9-21(36-14(13)2)25-32-19-8-7-16(29)12-17(19)23(30)24(32)22-18(31)10-15(11-20(22)33-25)28-34-26(3,4)27(5,6)35-28/h11-12,14-16,18,20-23,29,34-35,37,41,45H,9-10,13,17,19H2,1-8H3,(H,50,53)(H,51,52)(H,54,59);12-13,15-20,29,34,38H,10-11,14H2,1-9H3,(H,45,46)(H,47,51);8-9,11-16,25,30,34H,6-7,10H2,1-5H3,(H,39,40)(H,41,45);7-12,25H,1-6H3/t29-,34+,35-,37+,41?,45?;29-,34+,38?;25-,30+,34?;/m100./s1
InChIKeyNSSGXISHQPEWDS-TZNUZQRESA-N
MW2946.19 g/mol
LogP34.89
Rot. Bonds23

About tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159874373) has the molecular formula C151H158B2Cl5F4N19O19S4 and a molecular weight of 2946.19 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159874373
Molecular FormulaC151H158B2Cl5F4N19O19S4
Molecular Weight2946.19 g/mol
Exact Mass2941.94
IUPAC Nametert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3c(Cl)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3c(Cl)c3cc(Cl)ccc32)[nH]1)C(C)C.Cc1cc(C2Oc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3-c3c(Cl)c4cc(Cl)ccc4n32)sc1C
InChIInChI=1S/C48H53FN8O6S.C41H46BClFN5O6S.C35H34Cl2FN5O4S.C27H25BCl2FNO3S/c1-23(2)41(54-46(59)61-8)44(58)55-13-9-10-34(55)42-50-22-32(53-42)27-16-30(49)40-36-18-28-15-26(11-12-33(28)56(36)45(62-38(40)20-27)39-14-24(3)25(4)64-39)31-21-51-43(52-31)37-19-29-17-35(29)57(37)47(60)63-48(5,6)7;1-20(2)34(47-39(51)52-9)37(50)48-14-10-11-29(48)36-45-19-27(46-36)23-16-26(44)32-30(17-23)53-38(31-15-21(3)22(4)56-31)49-28-13-12-24(18-25(28)33(43)35(32)49)42-54-40(5,6)41(7,8)55-42;1-16(2)30(41-35(45)46-5)33(44)42-10-6-7-25(42)32-39-15-23(40-32)19-12-22(38)28-26(13-19)47-34(27-11-17(3)18(4)48-27)43-24-9-8-20(36)14-21(24)29(37)31(28)43;1-13-9-21(36-14(13)2)25-32-19-8-7-16(29)12-17(19)23(30)24(32)22-18(31)10-15(11-20(22)33-25)28-34-26(3,4)27(5,6)35-28/h11-12,14-16,18,20-23,29,34-35,37,41,45H,9-10,13,17,19H2,1-8H3,(H,50,53)(H,51,52)(H,54,59);12-13,15-20,29,34,38H,10-11,14H2,1-9H3,(H,45,46)(H,47,51);8-9,11-16,25,30,34H,6-7,10H2,1-5H3,(H,39,40)(H,41,45);7-12,25H,1-6H3/t29-,34+,35-,37+,41?,45?;29-,34+,38?;25-,30+,34?;/m100./s1
InChIKeyNSSGXISHQPEWDS-TZNUZQRESA-N
XLogP34.89
TPSA413.74 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002946.19
LogP ≤ 534.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123760241
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(5-propan-2-ylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122527599
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90292332
methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123602247
tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 90299498
tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123357814
methyl N-[1-[2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123722371
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126513159
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126513137
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77105420
methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 135300941
methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122527624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159874373) is tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3c(Cl)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1)C(C)C.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc(C)c(C)s2)n2c-3c(Cl)c3cc(Cl)ccc32)[nH]1)C(C)C.Cc1cc(C2Oc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3-c3c(Cl)c4cc(Cl)ccc4n32)sc1C.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NSSGXISHQPEWDS-TZNUZQRESA-N. The full InChI is InChI=1S/C48H53FN8O6S.C41H46BClFN5O6S.C35H34Cl2FN5O4S.C27H25BCl2FNO3S/c1-23(2)41(54-46(59)61-8)44(58)55-13-9-10-34(55)42-50-22-32(53-42)27-16-30(49)40-36-18-28-15-26(11-12-33(28)56(36)45(62-38(40)20-27)39-14-24(3)25(4)64-39)31-21-51-43(52-31)37-19-29-17-35(29)57(37)47(60)63-48(5,6)7;1-20(2)34(47-39(51)52-9)37(50)48-14-10-11-29(48)36-45-19-27(46-36)23-16-26(44)32-30(17-23)53-38(31-15-21(3)22(4)56-31)49-28-13-12-24(18-25(28)33(43)35(32)49)42-54-40(5,6)41(7,8)55-42;1-16(2)30(41-35(45)46-5)33(44)42-10-6-7-25(42)32-39-15-23(40-32)19-12-22(38)28-26(13-19)47-34(27-11-17(3)18(4)48-27)43-24-9-8-20(36)14-21(24)29(37)31(28)43;1-13-9-21(36-14(13)2)25-32-19-8-7-16(29)12-17(19)23(30)24(32)22-18(31)10-15(11-20(22)33-25)28-34-26(3,4)27(5,6)35-28/h11-12,14-16,18,20-23,29,34-35,37,41,45H,9-10,13,17,19H2,1-8H3,(H,50,53)(H,51,52)(H,54,59);12-13,15-20,29,34,38H,10-11,14H2,1-9H3,(H,45,46)(H,47,51);8-9,11-16,25,30,34H,6-7,10H2,1-5H3,(H,39,40)(H,41,45);7-12,25H,1-6H3/t29-,34+,35-,37+,41?,45?;29-,34+,38?;25-,30+,34?;/m100./s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2946.19 g/mol, XLogP of 34.89, 23 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[5-[6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine;methyl N-[(2R)-1-[(2S)-2-[5-[12-chloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2R)-1-[(2S)-2-[5-[10,12-dichloro-6-(4,5-dimethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159874373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).