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

C31H37F3N2O7S — CID 24892333

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O5S.C2HF3O2/c1-5-6-7-11-16-37-22-15-14-20(17-21(22)35-3)25-23-24(27(33)31(2)26(23)32)29(30-25,28(34)36-4)18-19-12-9-8-10-13-19;3-2(4,5)1(6)7/h8-10,12-15,17,23-25,30H,5-7,11,16,18H2,1-4H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyQRBGDOGDYDCUJM-OANXMZBQSA-N
MW638.70 g/mol
LogP5.03
Rot. Bonds11

About methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892333) has the molecular formula C31H37F3N2O7S and a molecular weight of 638.70 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892333
Molecular FormulaC31H37F3N2O7S
Molecular Weight638.70 g/mol
Exact Mass638.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O5S.C2HF3O2/c1-5-6-7-11-16-37-22-15-14-20(17-21(22)35-3)25-23-24(27(33)31(2)26(23)32)29(30-25,28(34)36-4)18-19-12-9-8-10-13-19;3-2(4,5)1(6)7/h8-10,12-15,17,23-25,30H,5-7,11,16,18H2,1-4H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyQRBGDOGDYDCUJM-OANXMZBQSA-N
XLogP5.03
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.03
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)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892333) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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@@](Cc3ccccc3)(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)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QRBGDOGDYDCUJM-OANXMZBQSA-N. The full InChI is InChI=1S/C29H36N2O5S.C2HF3O2/c1-5-6-7-11-16-37-22-15-14-20(17-21(22)35-3)25-23-24(27(33)31(2)26(23)32)29(30-25,28(34)36-4)18-19-12-9-8-10-13-19;3-2(4,5)1(6)7/h8-10,12-15,17,23-25,30H,5-7,11,16,18H2,1-4H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-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-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 638.70 g/mol, XLogP of 5.03, 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)-3-benzyl-1-(4-hexylsulfanyl-3-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).