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

C32H32N2O6 — CID 24892439

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C32H32N2O6/c1-5-34-29(36)26-27(30(34)37)32(31(38)40-4,18-20-9-7-6-8-10-20)33-28(26)23-15-16-24(25(17-23)39-3)22-13-11-21(12-14-22)19(2)35/h6-17,26-28,33H,5,18H2,1-4H3/t26-,27-,28-,32-/m1/s1
InChIKeyBPKDPZYIVUJBDR-RBUURGHLSA-N
MW540.62 g/mol
LogP3.98
Rot. Bonds8

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

methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892439) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892439
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C32H32N2O6/c1-5-34-29(36)26-27(30(34)37)32(31(38)40-4,18-20-9-7-6-8-10-20)33-28(26)23-15-16-24(25(17-23)39-3)22-13-11-21(12-14-22)19(2)35/h6-17,26-28,33H,5,18H2,1-4H3/t26-,27-,28-,32-/m1/s1
InChIKeyBPKDPZYIVUJBDR-RBUURGHLSA-N
XLogP3.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892439) is methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(C(C)=O)cc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BPKDPZYIVUJBDR-RBUURGHLSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-5-34-29(36)26-27(30(34)37)32(31(38)40-4,18-20-9-7-6-8-10-20)33-28(26)23-15-16-24(25(17-23)39-3)22-13-11-21(12-14-22)19(2)35/h6-17,26-28,33H,5,18H2,1-4H3/t26-,27-,28-,32-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).