dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate

C35H47N3O7 — CID 139426206

About dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate

dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 139426206) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 139426206
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate
• SMILES: C/C=C/CC1(C(=O)OCc2ccccc2)CC(N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H47N3O7/c1-8-9-20-35(31(40)43-23-26-16-12-10-13-17-26)21-28(22-38(35)33(42)44-24-27-18-14-11-15-19-27)37(7)30(39)29(25(2)3)36-32(41)45-34(4,5)6/h8-19,25,28-29H,20-24H2,1-7H3,(H,36,41)/b9-8+
• InChIKey: RBQHSUFEHYTJTF-CMDGGOBGSA-N
• XLogP: 5.85
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate (CID 139426206) is dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate is C/C=C/CC1(C(=O)OCc2ccccc2)CC(N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CN1C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate?

The InChIKey is RBQHSUFEHYTJTF-CMDGGOBGSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-8-9-20-35(31(40)43-23-26-16-12-10-13-17-26)21-28(22-38(35)33(42)44-24-27-18-14-11-15-19-27)37(7)30(39)29(25(2)3)36-32(41)45-34(4,5)6/h8-19,25,28-29H,20-24H2,1-7H3,(H,36,41)/b9-8+.

What are the key properties of dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate?

dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 621.78 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139426206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).