dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate

C31H40N2O8 — CID 166879231

About dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate

dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate (PubChem CID 166879231) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
• PubChem CID: 166879231
• Molecular Formula: C31H40N2O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.28
• IUPAC Name: dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
• SMILES: CCC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H40N2O8/c1-5-24(34)16-17-25(33-30(38)41-31(2,3)4)28(36)32-26(29(37)40-21-23-14-10-7-11-15-23)18-19-27(35)39-20-22-12-8-6-9-13-22/h6-15,25-26H,5,16-21H2,1-4H3,(H,32,36)(H,33,38)
• InChIKey: BWEOIBURRKWEDC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate?

The IUPAC name of dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate (CID 166879231) is dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate?

The canonical SMILES for dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate is CCC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate?

The InChIKey is BWEOIBURRKWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O8/c1-5-24(34)16-17-25(33-30(38)41-31(2,3)4)28(36)32-26(29(37)40-21-23-14-10-7-11-15-23)18-19-27(35)39-20-22-12-8-6-9-13-22/h6-15,25-26H,5,16-21H2,1-4H3,(H,32,36)(H,33,38).

What are the key properties of dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate?

dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate has a molecular weight of 568.67 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate is sourced from PubChem (CID 166879231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).