methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C28H39F3N2O7S — CID 24892331

IUPACmethyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N2O5S.C2HF3O2/c1-7-8-9-10-13-34-19-12-11-17(14-18(19)32-5)22-20-21(24(30)28(4)23(20)29)26(27-22,15-16(2)3)25(31)33-6;3-2(4,5)1(6)7/h11-12,14,16,20-22,27H,7-10,13,15H2,1-6H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyZPIWKWTZOWXKJC-PLRPEPICSA-N
MW604.69 g/mol
LogP4.83
Rot. Bonds11

About methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892331) has the molecular formula C28H39F3N2O7S and a molecular weight of 604.69 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892331
Molecular FormulaC28H39F3N2O7S
Molecular Weight604.69 g/mol
Exact Mass604.24
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N2O5S.C2HF3O2/c1-7-8-9-10-13-34-19-12-11-17(14-18(19)32-5)22-20-21(24(30)28(4)23(20)29)26(27-22,15-16(2)3)25(31)33-6;3-2(4,5)1(6)7/h11-12,14,16,20-22,27H,7-10,13,15H2,1-6H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyZPIWKWTZOWXKJC-PLRPEPICSA-N
XLogP4.83
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892331) is methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCCCCCSc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZPIWKWTZOWXKJC-PLRPEPICSA-N. The full InChI is InChI=1S/C26H38N2O5S.C2HF3O2/c1-7-8-9-10-13-34-19-12-11-17(14-18(19)32-5)22-20-21(24(30)28(4)23(20)29)26(27-22,15-16(2)3)25(31)33-6;3-2(4,5)1(6)7/h11-12,14,16,20-22,27H,7-10,13,15H2,1-6H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 604.69 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).