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

C32H37F3N2O7S — CID 24892454

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N2O5S.C2HF3O2/c1-4-32-27(33)24-25(28(32)34)30(29(35)37-3,18-19-11-7-5-8-12-19)31-26(24)20-15-16-23(22(17-20)36-2)38-21-13-9-6-10-14-21;3-2(4,5)1(6)7/h5,7-8,11-12,15-17,21,24-26,31H,4,6,9-10,13-14,18H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1
InChIKeyYPIJWFFWKAOCMD-PFYULWQUSA-N
MW650.72 g/mol
LogP5.17
Rot. Bonds8

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

methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892454) has the molecular formula C32H37F3N2O7S and a molecular weight of 650.72 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892454
Molecular FormulaC32H37F3N2O7S
Molecular Weight650.72 g/mol
Exact Mass650.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N2O5S.C2HF3O2/c1-4-32-27(33)24-25(28(32)34)30(29(35)37-3,18-19-11-7-5-8-12-19)31-26(24)20-15-16-23(22(17-20)36-2)38-21-13-9-6-10-14-21;3-2(4,5)1(6)7/h5,7-8,11-12,15-17,21,24-26,31H,4,6,9-10,13-14,18H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1
InChIKeyYPIJWFFWKAOCMD-PFYULWQUSA-N
XLogP5.17
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 55.17
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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892454) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YPIJWFFWKAOCMD-PFYULWQUSA-N. The full InChI is InChI=1S/C30H36N2O5S.C2HF3O2/c1-4-32-27(33)24-25(28(32)34)30(29(35)37-3,18-19-11-7-5-8-12-19)31-26(24)20-15-16-23(22(17-20)36-2)38-21-13-9-6-10-14-21;3-2(4,5)1(6)7/h5,7-8,11-12,15-17,21,24-26,31H,4,6,9-10,13-14,18H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 650.72 g/mol, XLogP of 5.17, 8 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)-3-benzyl-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).