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

C30H35F3N2O6S — CID 24892708

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O4S.C2HF3O2/c1-4-5-6-10-17-35-21-15-13-20(14-16-21)24-22-23(26(32)30(2)25(22)31)28(29-24,27(33)34-3)18-19-11-8-7-9-12-19;3-2(4,5)1(6)7/h7-9,11-16,22-24,29H,4-6,10,17-18H2,1-3H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyKGWIMYQRXQUDOL-AWFQKUFXSA-N
MW608.68 g/mol
LogP5.02
Rot. Bonds10

About methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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-hexylsulfanylphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892708) has the molecular formula C30H35F3N2O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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-hexylsulfanylphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892708
Molecular FormulaC30H35F3N2O6S
Molecular Weight608.68 g/mol
Exact Mass608.22
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O4S.C2HF3O2/c1-4-5-6-10-17-35-21-15-13-20(14-16-21)24-22-23(26(32)30(2)25(22)31)28(29-24,27(33)34-3)18-19-11-8-7-9-12-19;3-2(4,5)1(6)7/h7-9,11-16,22-24,29H,4-6,10,17-18H2,1-3H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyKGWIMYQRXQUDOL-AWFQKUFXSA-N
XLogP5.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 55.02
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-1-(4-hexylsulfanylphenyl)-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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Related Compounds

CID 648847
CID 648847
CID 649253
CID 649253
CID 653820
CID 653820
CID 3217311
CID 3217311
CID 24892276
CID 24892276
CID 24892309
CID 24892309
CID 24892327
CID 24892327
CID 24892333
CID 24892333
CID 24892335
CID 24892335
CID 24892341
CID 24892341
CID 24892343
CID 24892343
CID 24892349
CID 24892349

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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-hexylsulfanylphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892708) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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-hexylsulfanylphenyl)-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-hexylsulfanylphenyl)-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)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KGWIMYQRXQUDOL-AWFQKUFXSA-N. The full InChI is InChI=1S/C28H34N2O4S.C2HF3O2/c1-4-5-6-10-17-35-21-15-13-20(14-16-21)24-22-23(26(32)30(2)25(22)31)28(29-24,27(33)34-3)18-19-11-8-7-9-12-19;3-2(4,5)1(6)7/h7-9,11-16,22-24,29H,4-6,10,17-18H2,1-3H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-hexylsulfanylphenyl)-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-hexylsulfanylphenyl)-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 608.68 g/mol, XLogP of 5.02, 10 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-1-(4-hexylsulfanylphenyl)-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 24892708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).