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

C31H37F3N2O6S — CID 24892341

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-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(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O4S.C2HF3O2/c1-4-6-7-11-18-36-22-16-14-21(15-17-22)25-23-24(27(33)31(5-2)26(23)32)29(30-25,28(34)35-3)19-20-12-9-8-10-13-20;3-2(4,5)1(6)7/h8-10,12-17,23-25,30H,4-7,11,18-19H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyKNTCHRZKRZFHCF-OANXMZBQSA-N
MW622.71 g/mol
LogP5.41
Rot. Bonds11

About methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892341) has the molecular formula C31H37F3N2O6S and a molecular weight of 622.71 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892341
Molecular FormulaC31H37F3N2O6S
Molecular Weight622.71 g/mol
Exact Mass622.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-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(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N2O4S.C2HF3O2/c1-4-6-7-11-18-36-22-16-14-21(15-17-22)25-23-24(27(33)31(5-2)26(23)32)29(30-25,28(34)35-3)19-20-12-9-8-10-13-20;3-2(4,5)1(6)7/h8-10,12-17,23-25,30H,4-7,11,18-19H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1
InChIKeyKNTCHRZKRZFHCF-OANXMZBQSA-N
XLogP5.41
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892341) is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-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(CC)C(=O)[C@@H]23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KNTCHRZKRZFHCF-OANXMZBQSA-N. The full InChI is InChI=1S/C29H36N2O4S.C2HF3O2/c1-4-6-7-11-18-36-22-16-14-21(15-17-22)25-23-24(27(33)31(5-2)26(23)32)29(30-25,28(34)35-3)19-20-12-9-8-10-13-20;3-2(4,5)1(6)7/h8-10,12-17,23-25,30H,4-7,11,18-19H2,1-3H3;(H,6,7)/t23-,24-,25-,29-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-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-5-ethyl-1-(4-hexylsulfanylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 622.71 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-hexylsulfanylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).