(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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C101H102Cl8F4N12O9S5 — CID 162141403

About (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 162141403) has the molecular formula C101H102Cl8F4N12O9S5 and a molecular weight of 2147.95 g/mol. Its IUPAC name is (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 162141403
• Molecular Formula: C101H102Cl8F4N12O9S5
• Molecular Weight: 2147.95 g/mol
• Exact Mass: 2142.39
• IUPAC Name: (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: 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)C(=O)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)C(=O)O.C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl)C(=O)O
• InChI: InChI=1S/2C34H35Cl3N4O3S2.C33H32Cl2F4N4O3S/c2*1-16(33(43)44)4-24-25(36)10-22(11-26(24)37)31(42)39-34-38-29(28-12-23(35)15-45-28)32(46-34)40-13-19-2-3-41(27(19)14-40)30-20-6-17-5-18(8-20)9-21(30)7-17;1-17(31(45)46)12-22-24(34)13-19(14-25(22)35)29(44)41-32-40-28(21-8-5-9-23(27(21)36)33(37,38)39)30(47-32)42-15-18-10-11-43(26(18)16-42)20-6-3-2-4-7-20/h2*4,10-12,15,17-21,27,30H,2-3,5-9,13-14H2,1H3,(H,43,44)(H,38,39,42);5,8-9,12-14,18,20,26H,2-4,6-7,10-11,15-16H2,1H3,(H,45,46)(H,40,41,44)/b2*16-4+;17-12+/t2*17?,18?,19-,20?,21?,27+,30?;/m10./s1
• InChIKey: ZJYYNVLJNBDVRE-XGDRBOAZSA-N
• XLogP: 26.67
• TPSA: 257.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.95
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 162141403) is (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is 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)C(=O)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)C(=O)O.C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl)C(=O)O.

What is the InChIKey of (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is ZJYYNVLJNBDVRE-XGDRBOAZSA-N. The full InChI is InChI=1S/2C34H35Cl3N4O3S2.C33H32Cl2F4N4O3S/c2*1-16(33(43)44)4-24-25(36)10-22(11-26(24)37)31(42)39-34-38-29(28-12-23(35)15-45-28)32(46-34)40-13-19-2-3-41(27(19)14-40)30-20-6-17-5-18(8-20)9-21(30)7-17;1-17(31(45)46)12-22-24(34)13-19(14-25(22)35)29(44)41-32-40-28(21-8-5-9-23(27(21)36)33(37,38)39)30(47-32)42-15-18-10-11-43(26(18)16-42)20-6-3-2-4-7-20/h2*4,10-12,15,17-21,27,30H,2-3,5-9,13-14H2,1H3,(H,43,44)(H,38,39,42);5,8-9,12-14,18,20,26H,2-4,6-7,10-11,15-16H2,1H3,(H,45,46)(H,40,41,44)/b2*16-4+;17-12+/t2*17?,18?,19-,20?,21?,27+,30?;/m10./s1.

What are the key properties of (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

(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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 2147.95 g/mol, XLogP of 26.67, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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-enoic acid;(E)-3-[4-[[5-[(3aS,6aS)-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-enoic acid;(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 162141403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).