dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate

C35H37NO8 — CID 135019148

About dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate

dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 135019148) has the molecular formula C35H37NO8 and a molecular weight of 599.68 g/mol. Its IUPAC name is dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 135019148
• Molecular Formula: C35H37NO8
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.25
• IUPAC Name: dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)/C=C1\CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1CC(=O)OCc1ccccc1
• InChI: InChI=1S/C35H37NO8/c1-35(2,3)44-31(38)19-28-21-36(34(40)43-24-27-17-11-6-12-18-27)32(33(39)42-23-26-15-9-5-10-16-26)29(28)20-30(37)41-22-25-13-7-4-8-14-25/h4-19,29,32H,20-24H2,1-3H3/b28-19+/t29-,32-/m0/s1
• InChIKey: QLDDSTWGSYLNOX-LZDFVICDSA-N
• XLogP: 5.77
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate (CID 135019148) is dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)/C=C1\CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1CC(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is QLDDSTWGSYLNOX-LZDFVICDSA-N. The full InChI is InChI=1S/C35H37NO8/c1-35(2,3)44-31(38)19-28-21-36(34(40)43-24-27-17-11-6-12-18-27)32(33(39)42-23-26-15-9-5-10-16-26)29(28)20-30(37)41-22-25-13-7-4-8-14-25/h4-19,29,32H,20-24H2,1-3H3/b28-19+/t29-,32-/m0/s1.

What are the key properties of dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate?

dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 599.68 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S,3S,4Z)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).