methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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

C28H37F3N2O7S — CID 24892343

IUPACmethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N2O5S.C2HF3O2/c1-15(2)14-26(25(31)33-5)21-20(23(29)28(3)24(21)30)22(27-26)16-11-12-19(18(13-16)32-4)34-17-9-7-6-8-10-17;3-2(4,5)1(6)7/h11-13,15,17,20-22,27H,6-10,14H2,1-5H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyDURPDNRGFYKTNL-PLRPEPICSA-N
MW602.67 g/mol
LogP4.59
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 24892343) has the molecular formula C28H37F3N2O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 CID24892343
Molecular FormulaC28H37F3N2O7S
Molecular Weight602.67 g/mol
Exact Mass602.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N2O5S.C2HF3O2/c1-15(2)14-26(25(31)33-5)21-20(23(29)28(3)24(21)30)22(27-26)16-11-12-19(18(13-16)32-4)34-17-9-7-6-8-10-17;3-2(4,5)1(6)7/h11-13,15,17,20-22,27H,6-10,14H2,1-5H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChIKeyDURPDNRGFYKTNL-PLRPEPICSA-N
XLogP4.59
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 24892343) is methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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 DURPDNRGFYKTNL-PLRPEPICSA-N. The full InChI is InChI=1S/C26H36N2O5S.C2HF3O2/c1-15(2)14-26(25(31)33-5)21-20(23(29)28(3)24(21)30)22(27-26)16-11-12-19(18(13-16)32-4)34-17-9-7-6-8-10-17;3-2(4,5)1(6)7/h11-13,15,17,20-22,27H,6-10,14H2,1-5H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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 602.67 g/mol, XLogP of 4.59, 7 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-cyclohexylsulfanyl-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 24892343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).