2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C165H196Br4F2N22O25S8 — CID 161425458

IUPAC2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CC1=CN=C([C@@H]2CCCN2C(=O)[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]1C(=O)OCC(=O)C1=CC2SC(Br)=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.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(Br)ccc3c2)C1)C(C)C
InChIInChI=1S/C27H30BrN3O3.C26H28N4O3.C22H24F2N4O3.C19H24BrN3OS2.C18H22BrN3O2S2.C18H22BrNO5S2.C18H23NO5S2.C17H23N3O3/c1-16(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;1-18(2,3)25-17(23)20-6-4-5-10(20)16(22)24-9-11(21)12-7-13-14(26-12)8-15(19)27-13;1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15;1-5-12-9-13(18-10-12)14-7-6-8-20(14)16(21)15(11(2)3)19-17(22)23-4/h4-7,10-11,14,16,23-24H,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);7-8,10,13-14H,4-6,9H2,1-3H3;6,8-9,11,13,15H,4-5,7,10H2,1-3H3;1,10-11,14-15H,6-9H2,2-4H3,(H,19,22)/t23-,24-;22-,23-;17-,18-;11-,13-,15?,16?;11-,13?,14?;10-,13?,14?;11-,13?,15?;14-,15-/m00000000/s1
InChIKeyVXHLBEFQBHBPLU-RBHLCZFUSA-N
MW3501.66 g/mol
LogP32.31
Rot. Bonds33

About 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161425458) has the molecular formula C165H196Br4F2N22O25S8 and a molecular weight of 3501.66 g/mol. Its IUPAC name is 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID161425458
Molecular FormulaC165H196Br4F2N22O25S8
Molecular Weight3501.66 g/mol
Exact Mass3494.92
IUPAC Name2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CC1=CN=C([C@@H]2CCCN2C(=O)[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]1C(=O)OCC(=O)C1=CC2SC(Br)=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.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(Br)ccc3c2)C1)C(C)C
InChIInChI=1S/C27H30BrN3O3.C26H28N4O3.C22H24F2N4O3.C19H24BrN3OS2.C18H22BrN3O2S2.C18H22BrNO5S2.C18H23NO5S2.C17H23N3O3/c1-16(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;1-18(2,3)25-17(23)20-6-4-5-10(20)16(22)24-9-11(21)12-7-13-14(26-12)8-15(19)27-13;1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15;1-5-12-9-13(18-10-12)14-7-6-8-20(14)16(21)15(11(2)3)19-17(22)23-4/h4-7,10-11,14,16,23-24H,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);7-8,10,13-14H,4-6,9H2,1-3H3;6,8-9,11,13,15H,4-5,7,10H2,1-3H3;1,10-11,14-15H,6-9H2,2-4H3,(H,19,22)/t23-,24-;22-,23-;17-,18-;11-,13-,15?,16?;11-,13?,14?;10-,13?,14?;11-,13?,15?;14-,15-/m00000000/s1
InChIKeyVXHLBEFQBHBPLU-RBHLCZFUSA-N
XLogP32.31
TPSA569.67 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds33
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003501.66
LogP ≤ 532.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

CID 157696928
CID 157696928
CID 157864107
CID 157864107
CID 158285760
CID 158285760
CID 158829035
CID 158829035
CID 158832684
CID 158832684
CID 159168603
CID 159168603
CID 159480259
CID 159480259
CID 159539250
CID 159539250
CID 160122848
CID 160122848
CID 160409466
CID 160409466
CID 160615499
CID 160615499
CID 161953176
CID 161953176

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161425458) is 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#CC1=CN=C([C@@H]2CCCN2C(=O)[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]1C(=O)OCC(=O)C1=CC2SC(Br)=CC2S1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)C1=CC2SC=CC2S1.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(Br)ccc3c2)C1)C(C)C.
What is the InChIKey of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VXHLBEFQBHBPLU-RBHLCZFUSA-N. The full InChI is InChI=1S/C27H30BrN3O3.C26H28N4O3.C22H24F2N4O3.C19H24BrN3OS2.C18H22BrN3O2S2.C18H22BrNO5S2.C18H23NO5S2.C17H23N3O3/c1-16(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;1-18(2,3)25-17(23)20-6-4-5-10(20)16(22)24-9-11(21)12-7-13-14(26-12)8-15(19)27-13;1-18(2,3)24-17(22)19-7-4-5-11(19)16(21)23-10-12(20)14-9-15-13(26-14)6-8-25-15;1-5-12-9-13(18-10-12)14-7-6-8-20(14)16(21)15(11(2)3)19-17(22)23-4/h4-7,10-11,14,16,23-24H,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);7-8,10,13-14H,4-6,9H2,1-3H3;6,8-9,11,13,15H,4-5,7,10H2,1-3H3;1,10-11,14-15H,6-9H2,2-4H3,(H,19,22)/t23-,24-;22-,23-;17-,18-;11-,13-,15?,16?;11-,13?,14?;10-,13?,14?;11-,13?,15?;14-,15-/m00000000/s1.
What are the key properties of 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3501.66 g/mol, XLogP of 32.31, 33 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(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;2-O-[2-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;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-[(2S)-1-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).