(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate

C163H195BBr3F2N23O19S4 — CID 158829035

IUPAC(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
SMILESC#CC1=CN=C([C@@H]2CCCN2C(=C)[C@@H](NC(=O)OC)C(C)C)C1.C#Cc1ccc(-c2cnc([C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.C#Cc1ccc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1)C(C)C
InChIInChI=1S/C33H42BN3O5.C27H30BrN3O3.C26H28N4O3.C22H24F2N4O3.C19H24BrN3OS2.C18H22BrN3O2S2.C18H25N3O2/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-16(2)24(30-26(33)34-3)25(32)31-15-27(8-9-27)13-23(31)22-12-20(14-29-22)18-4-5-19-11-21(28)7-6-17(19)10-18;1-5-17-8-9-19-14-20(11-10-18(19)13-17)21-15-27-24(28-21)22-7-6-12-30(22)25(31)23(16(2)3)29-26(32)33-4;1-5-14-6-8-15(9-7-14)16-11-25-19(26-16)17-10-22(23,24)12-28(17)20(29)18(13(2)3)27-21(30)31-4;1-10(2)11(3)19(24)23-6-4-5-13(23)18-21-9-12(22-18)14-7-15-16(25-14)8-17(20)26-15;1-18(2,3)24-17(23)22-6-4-5-11(22)16-20-9-10(21-16)12-7-13-14(25-12)8-15(19)26-13;1-6-14-10-15(19-11-14)16-8-7-9-21(16)13(4)17(12(2)3)20-18(22)23-5/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);4-7,10-11,14,16,23-24H,8-9,12-13,15H2,1-3H3,(H,30,33);1,8-11,13-16,22-23H,6-7,12H2,2-4H3,(H,27,28)(H,29,32);1,6-9,11,13,17-18H,10,12H2,2-4H3,(H,25,26)(H,27,30);7-11,13,15-16H,4-6H2,1-3H3,(H,21,22);7-9,11,13-14H,4-6H2,1-3H3,(H,20,21);1,11-12,16-17H,4,7-10H2,2-3,5H3,(H,20,22)/t27-,28-;23-,24-;22-,23-;17-,18-;11-,13-,15?,16?;11-,13?,14?;16-,17-/m0000000/s1
InChIKeyIWUUIDMTZKUNOP-QHINEGMHSA-N
MW3197.28 g/mol
LogP31.41
Rot. Bonds32

About (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate

(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate (PubChem CID 158829035) has the molecular formula C163H195BBr3F2N23O19S4 and a molecular weight of 3197.28 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
PubChem CID158829035
Molecular FormulaC163H195BBr3F2N23O19S4
Molecular Weight3197.28 g/mol
Exact Mass3192.15
IUPAC Name(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
SMILESC#CC1=CN=C([C@@H]2CCCN2C(=C)[C@@H](NC(=O)OC)C(C)C)C1.C#Cc1ccc(-c2cnc([C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.C#Cc1ccc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1)C(C)C
InChIInChI=1S/C33H42BN3O5.C27H30BrN3O3.C26H28N4O3.C22H24F2N4O3.C19H24BrN3OS2.C18H22BrN3O2S2.C18H25N3O2/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-16(2)24(30-26(33)34-3)25(32)31-15-27(8-9-27)13-23(31)22-12-20(14-29-22)18-4-5-19-11-21(28)7-6-17(19)10-18;1-5-17-8-9-19-14-20(11-10-18(19)13-17)21-15-27-24(28-21)22-7-6-12-30(22)25(31)23(16(2)3)29-26(32)33-4;1-5-14-6-8-15(9-7-14)16-11-25-19(26-16)17-10-22(23,24)12-28(17)20(29)18(13(2)3)27-21(30)31-4;1-10(2)11(3)19(24)23-6-4-5-13(23)18-21-9-12(22-18)14-7-15-16(25-14)8-17(20)26-15;1-18(2,3)24-17(23)22-6-4-5-11(22)16-20-9-10(21-16)12-7-13-14(25-12)8-15(19)26-13;1-6-14-10-15(19-11-14)16-8-7-9-21(16)13(4)17(12(2)3)20-18(22)23-5/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);4-7,10-11,14,16,23-24H,8-9,12-13,15H2,1-3H3,(H,30,33);1,8-11,13-16,22-23H,6-7,12H2,2-4H3,(H,27,28)(H,29,32);1,6-9,11,13,17-18H,10,12H2,2-4H3,(H,25,26)(H,27,30);7-11,13,15-16H,4-6H2,1-3H3,(H,21,22);7-9,11,13-14H,4-6H2,1-3H3,(H,20,21);1,11-12,16-17H,4,7-10H2,2-3,5H3,(H,20,22)/t27-,28-;23-,24-;22-,23-;17-,18-;11-,13-,15?,16?;11-,13?,14?;16-,17-/m0000000/s1
InChIKeyIWUUIDMTZKUNOP-QHINEGMHSA-N
XLogP31.41
TPSA496.24 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003197.28
LogP ≤ 531.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
CID 157483135
2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
CID 157483136
CID 159066762
CID 159066762
CID 159168603
CID 159168603
CID 159226916
CID 159226916
CID 159226918
CID 159226918
CID 159480259
CID 159480259
CID 159539250
CID 159539250
tert-butyl (2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159540314
CID 160156558
CID 160156558
tert-butyl (2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160204230
CID 160615499
CID 160615499

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
The IUPAC name of (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate (CID 158829035) is (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate.
What is the SMILES notation for (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
The canonical SMILES for (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate is C#CC1=CN=C([C@@H]2CCCN2C(=C)[C@@H](NC(=O)OC)C(C)C)C1.C#Cc1ccc(-c2cnc([C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.C#Cc1ccc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
The InChIKey is IWUUIDMTZKUNOP-QHINEGMHSA-N. The full InChI is InChI=1S/C33H42BN3O5.C27H30BrN3O3.C26H28N4O3.C22H24F2N4O3.C19H24BrN3OS2.C18H22BrN3O2S2.C18H25N3O2/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-16(2)24(30-26(33)34-3)25(32)31-15-27(8-9-27)13-23(31)22-12-20(14-29-22)18-4-5-19-11-21(28)7-6-17(19)10-18;1-5-17-8-9-19-14-20(11-10-18(19)13-17)21-15-27-24(28-21)22-7-6-12-30(22)25(31)23(16(2)3)29-26(32)33-4;1-5-14-6-8-15(9-7-14)16-11-25-19(26-16)17-10-22(23,24)12-28(17)20(29)18(13(2)3)27-21(30)31-4;1-10(2)11(3)19(24)23-6-4-5-13(23)18-21-9-12(22-18)14-7-15-16(25-14)8-17(20)26-15;1-18(2,3)24-17(23)22-6-4-5-11(22)16-20-9-10(21-16)12-7-13-14(25-12)8-15(19)26-13;1-6-14-10-15(19-11-14)16-8-7-9-21(16)13(4)17(12(2)3)20-18(22)23-5/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);4-7,10-11,14,16,23-24H,8-9,12-13,15H2,1-3H3,(H,30,33);1,8-11,13-16,22-23H,6-7,12H2,2-4H3,(H,27,28)(H,29,32);1,6-9,11,13,17-18H,10,12H2,2-4H3,(H,25,26)(H,27,30);7-11,13,15-16H,4-6H2,1-3H3,(H,21,22);7-9,11,13-14H,4-6H2,1-3H3,(H,20,21);1,11-12,16-17H,4,7-10H2,2-3,5H3,(H,20,22)/t27-,28-;23-,24-;22-,23-;17-,18-;11-,13-,15?,16?;11-,13?,14?;16-,17-/m0000000/s1.
What are the key properties of (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate has a molecular weight of 3197.28 g/mol, XLogP of 31.41, 32 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate is sourced from PubChem (CID 158829035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).