(E)-3-[4-[[5-[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

C34H35Cl3N4O3S2 — CID 134342845

About (E)-3-[4-[[5-[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-[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 (PubChem CID 134342845) has the molecular formula C34H35Cl3N4O3S2 and a molecular weight of 718.17 g/mol. Its IUPAC name is (E)-3-[4-[[5-[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.

Molecular Properties

• Compound Name: (E)-3-[4-[[5-[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
• PubChem CID: 134342845
• Molecular Formula: C34H35Cl3N4O3S2
• Molecular Weight: 718.17 g/mol
• Exact Mass: 716.12
• IUPAC Name: (E)-3-[4-[[5-[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
• SMILES: C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5C6CC7CC(C6)CC5C7)C4C3)s2)cc1Cl)C(=O)O
• InChI: InChI=1S/C34H35Cl3N4O3S2/c1-16(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/h4,10-12,15,17-21,27,30H,2-3,5-9,13-14H2,1H3,(H,43,44)(H,38,39,42)/b16-4+
• InChIKey: HSTVNJQMQMDOAP-AYSLTRBKSA-N
• XLogP: 8.91
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.17
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[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?

The IUPAC name of (E)-3-[4-[[5-[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 (CID 134342845) is (E)-3-[4-[[5-[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.

What is the SMILES notation for (E)-3-[4-[[5-[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?

The canonical SMILES for (E)-3-[4-[[5-[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 is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5C6CC7CC(C6)CC5C7)C4C3)s2)cc1Cl)C(=O)O.

What is the InChIKey of (E)-3-[4-[[5-[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?

The InChIKey is HSTVNJQMQMDOAP-AYSLTRBKSA-N. The full InChI is InChI=1S/C34H35Cl3N4O3S2/c1-16(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/h4,10-12,15,17-21,27,30H,2-3,5-9,13-14H2,1H3,(H,43,44)(H,38,39,42)/b16-4+.

What are the key properties of (E)-3-[4-[[5-[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-[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 has a molecular weight of 718.17 g/mol, XLogP of 8.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[5-[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 is sourced from PubChem (CID 134342845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).