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

C30H30N2O5 — CID 24892547

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C30H30N2O5/c1-4-32-27(33)24-25(28(32)34)30(29(35)37-3,18-19-11-7-5-8-12-19)31-26(24)21-15-16-22(23(17-21)36-2)20-13-9-6-10-14-20/h5-17,24-26,31H,4,18H2,1-3H3/t24-,25-,26-,30-/m1/s1
InChIKeyHEPPNQWBVBKDRG-VIDGLSEISA-N
MW498.58 g/mol
LogP3.78
Rot. Bonds7

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

methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892547) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892547
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C30H30N2O5/c1-4-32-27(33)24-25(28(32)34)30(29(35)37-3,18-19-11-7-5-8-12-19)31-26(24)21-15-16-22(23(17-21)36-2)20-13-9-6-10-14-20/h5-17,24-26,31H,4,18H2,1-3H3/t24-,25-,26-,30-/m1/s1
InChIKeyHEPPNQWBVBKDRG-VIDGLSEISA-N
XLogP3.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-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)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892547) is methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-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)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is HEPPNQWBVBKDRG-VIDGLSEISA-N. The full InChI is InChI=1S/C30H30N2O5/c1-4-32-27(33)24-25(28(32)34)30(29(35)37-3,18-19-11-7-5-8-12-19)31-26(24)21-15-16-22(23(17-21)36-2)20-13-9-6-10-14-20/h5-17,24-26,31H,4,18H2,1-3H3/t24-,25-,26-,30-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).