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

C30H35F3N2O7S — CID 24892460

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCC(C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O5S.C2HF3O2/c1-6-17(3)36-21-14-13-19(15-20(21)34-4)24-22-23(26(32)30(7-2)25(22)31)28(29-24,27(33)35-5)16-18-11-9-8-10-12-18;3-2(4,5)1(6)7/h8-15,17,22-24,29H,6-7,16H2,1-5H3;(H,6,7)/t17?,22-,23-,24-,28-;/m1./s1
InChIKeyNHVCUPTZBCSGSI-YISFGZRWSA-N
MW624.68 g/mol
LogP4.64
Rot. Bonds9

About methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-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 24892460) has the molecular formula C30H35F3N2O7S and a molecular weight of 624.68 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892460
Molecular FormulaC30H35F3N2O7S
Molecular Weight624.68 g/mol
Exact Mass624.21
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCC(C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O5S.C2HF3O2/c1-6-17(3)36-21-14-13-19(15-20(21)34-4)24-22-23(26(32)30(7-2)25(22)31)28(29-24,27(33)35-5)16-18-11-9-8-10-12-18;3-2(4,5)1(6)7/h8-15,17,22-24,29H,6-7,16H2,1-5H3;(H,6,7)/t17?,22-,23-,24-,28-;/m1./s1
InChIKeyNHVCUPTZBCSGSI-YISFGZRWSA-N
XLogP4.64
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.68
LogP ≤ 54.64
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-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892460) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-3-methoxyphenyl)-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCC(C)Sc1ccc([C@H]2N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]3C(=O)N(CC)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-butan-2-ylsulfanyl-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 NHVCUPTZBCSGSI-YISFGZRWSA-N. The full InChI is InChI=1S/C28H34N2O5S.C2HF3O2/c1-6-17(3)36-21-14-13-19(15-20(21)34-4)24-22-23(26(32)30(7-2)25(22)31)28(29-24,27(33)35-5)16-18-11-9-8-10-12-18;3-2(4,5)1(6)7/h8-15,17,22-24,29H,6-7,16H2,1-5H3;(H,6,7)/t17?,22-,23-,24-,28-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-(4-butan-2-ylsulfanyl-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-butan-2-ylsulfanyl-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 624.68 g/mol, XLogP of 4.64, 9 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-butan-2-ylsulfanyl-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 24892460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).