tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate

C143H155Cl13N20O16S10 — CID 159603683

IUPACtert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(c3sc(N)nc3-c3cc(Cl)cs3)C[C@@H]21.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN(C(=O)OC(C)(C)C)[C@H]4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN(C5C6CC7CC(C6)CC5C7)[C@H]4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN[C@H]4C3)s2)cc1Cl
InChIInChI=1S/C36H39Cl3N4O3S2.C32H35Cl3N4O3S2.C31H33Cl3N4O5S2.C26H25Cl3N4O3S2.C18H23ClN4O2S2/c1-3-46-35(45)18(2)6-26-27(38)12-24(13-28(26)39)33(44)41-36-40-31(30-14-25(37)17-47-30)34(48-36)42-15-21-4-5-43(29(21)16-42)32-22-8-19-7-20(10-22)11-23(32)9-19;1-3-42-31(41)18(2)11-23-24(34)12-20(13-25(23)35)29(40)37-32-36-28(27-14-21(33)17-43-27)30(44-32)38-15-19-9-10-39(26(19)16-38)22-7-5-4-6-8-22;1-6-42-28(40)16(2)9-20-21(33)10-18(11-22(20)34)26(39)36-29-35-25(24-12-19(32)15-44-24)27(45-29)37-13-17-7-8-38(23(17)14-37)30(41)43-31(3,4)5;1-3-36-25(35)13(2)6-17-18(28)7-15(8-19(17)29)23(34)32-26-31-22(21-9-16(27)12-37-21)24(38-26)33-10-14-4-5-30-20(14)11-33;1-18(2,3)25-17(24)23-5-4-10-7-22(8-12(10)23)15-14(21-16(20)27-15)13-6-11(19)9-26-13/h6,12-14,17,19-23,29,32H,3-5,7-11,15-16H2,1-2H3,(H,40,41,44);11-14,17,19,22,26H,3-10,15-16H2,1-2H3,(H,36,37,40);9-12,15,17,23H,6-8,13-14H2,1-5H3,(H,35,36,39);6-9,12,14,20,30H,3-5,10-11H2,1-2H3,(H,31,32,34);6,9-10,12H,4-5,7-8H2,1-3H3,(H2,20,21)/b18-6+;18-11+;16-9+;13-6+;/t19?,20?,21-,22?,23?,29+,32?;;17-,23+;14-,20+;10-,12+/m1.111/s1
InChIKeyMLUPWKIUQOMCEG-WOXMKSSASA-N
MW3191.50 g/mol
LogP38.18
Rot. Bonds32

About tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate

tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate (PubChem CID 159603683) has the molecular formula C143H155Cl13N20O16S10 and a molecular weight of 3191.50 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
PubChem CID159603683
Molecular FormulaC143H155Cl13N20O16S10
Molecular Weight3191.50 g/mol
Exact Mass3182.51
IUPAC Nametert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(c3sc(N)nc3-c3cc(Cl)cs3)C[C@@H]21.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN(C(=O)OC(C)(C)C)[C@H]4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN(C5C6CC7CC(C6)CC5C7)[C@H]4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN[C@H]4C3)s2)cc1Cl
InChIInChI=1S/C36H39Cl3N4O3S2.C32H35Cl3N4O3S2.C31H33Cl3N4O5S2.C26H25Cl3N4O3S2.C18H23ClN4O2S2/c1-3-46-35(45)18(2)6-26-27(38)12-24(13-28(26)39)33(44)41-36-40-31(30-14-25(37)17-47-30)34(48-36)42-15-21-4-5-43(29(21)16-42)32-22-8-19-7-20(10-22)11-23(32)9-19;1-3-42-31(41)18(2)11-23-24(34)12-20(13-25(23)35)29(40)37-32-36-28(27-14-21(33)17-43-27)30(44-32)38-15-19-9-10-39(26(19)16-38)22-7-5-4-6-8-22;1-6-42-28(40)16(2)9-20-21(33)10-18(11-22(20)34)26(39)36-29-35-25(24-12-19(32)15-44-24)27(45-29)37-13-17-7-8-38(23(17)14-37)30(41)43-31(3,4)5;1-3-36-25(35)13(2)6-17-18(28)7-15(8-19(17)29)23(34)32-26-31-22(21-9-16(27)12-37-21)24(38-26)33-10-14-4-5-30-20(14)11-33;1-18(2,3)25-17(24)23-5-4-10-7-22(8-12(10)23)15-14(21-16(20)27-15)13-6-11(19)9-26-13/h6,12-14,17,19-23,29,32H,3-5,7-11,15-16H2,1-2H3,(H,40,41,44);11-14,17,19,22,26H,3-10,15-16H2,1-2H3,(H,36,37,40);9-12,15,17,23H,6-8,13-14H2,1-5H3,(H,35,36,39);6-9,12,14,20,30H,3-5,10-11H2,1-2H3,(H,31,32,34);6,9-10,12H,4-5,7-8H2,1-3H3,(H2,20,21)/b18-6+;18-11+;16-9+;13-6+;/t19?,20?,21-,22?,23?,29+,32?;;17-,23+;14-,20+;10-,12+/m1.111/s1
InChIKeyMLUPWKIUQOMCEG-WOXMKSSASA-N
XLogP38.18
TPSA405.86 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003191.50
LogP ≤ 538.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate (CID 159603683) is tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3sc(N)nc3-c3cc(Cl)cs3)C[C@@H]21.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN(C(=O)OC(C)(C)C)[C@H]4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN(C5C6CC7CC(C6)CC5C7)[C@H]4C3)s2)cc1Cl.CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3C[C@H]4CCN[C@H]4C3)s2)cc1Cl.
What is the InChIKey of tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is MLUPWKIUQOMCEG-WOXMKSSASA-N. The full InChI is InChI=1S/C36H39Cl3N4O3S2.C32H35Cl3N4O3S2.C31H33Cl3N4O5S2.C26H25Cl3N4O3S2.C18H23ClN4O2S2/c1-3-46-35(45)18(2)6-26-27(38)12-24(13-28(26)39)33(44)41-36-40-31(30-14-25(37)17-47-30)34(48-36)42-15-21-4-5-43(29(21)16-42)32-22-8-19-7-20(10-22)11-23(32)9-19;1-3-42-31(41)18(2)11-23-24(34)12-20(13-25(23)35)29(40)37-32-36-28(27-14-21(33)17-43-27)30(44-32)38-15-19-9-10-39(26(19)16-38)22-7-5-4-6-8-22;1-6-42-28(40)16(2)9-20-21(33)10-18(11-22(20)34)26(39)36-29-35-25(24-12-19(32)15-44-24)27(45-29)37-13-17-7-8-38(23(17)14-37)30(41)43-31(3,4)5;1-3-36-25(35)13(2)6-17-18(28)7-15(8-19(17)29)23(34)32-26-31-22(21-9-16(27)12-37-21)24(38-26)33-10-14-4-5-30-20(14)11-33;1-18(2,3)25-17(24)23-5-4-10-7-22(8-12(10)23)15-14(21-16(20)27-15)13-6-11(19)9-26-13/h6,12-14,17,19-23,29,32H,3-5,7-11,15-16H2,1-2H3,(H,40,41,44);11-14,17,19,22,26H,3-10,15-16H2,1-2H3,(H,36,37,40);9-12,15,17,23H,6-8,13-14H2,1-5H3,(H,35,36,39);6-9,12,14,20,30H,3-5,10-11H2,1-2H3,(H,31,32,34);6,9-10,12H,4-5,7-8H2,1-3H3,(H2,20,21)/b18-6+;18-11+;16-9+;13-6+;/t19?,20?,21-,22?,23?,29+,32?;;17-,23+;14-,20+;10-,12+/m1.111/s1.
What are the key properties of tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 3191.50 g/mol, XLogP of 38.18, 32 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-5-[2-amino-4-(4-chlorothiophen-2-yl)-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aR,6aR)-5-[4-(4-chlorothiophen-2-yl)-2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[4-[[5-[(3aR,6aR)-1-(2-adamantyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate;ethyl (E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 159603683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).