benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate

C34H46N4O6 — CID 142719565

About benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate

benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate (PubChem CID 142719565) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate
• PubChem CID: 142719565
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)NC(CCCNCC(=O)OCc1ccccc1)C(=O)NC(/C=C/C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C34H46N4O6/c1-34(2,3)44-33(42)37-29(17-12-20-35-24-31(40)43-25-27-15-8-5-9-16-27)32(41)36-28(23-26-13-6-4-7-14-26)18-19-30(39)38-21-10-11-22-38/h4-9,13-16,18-19,28-29,35H,10-12,17,20-25H2,1-3H3,(H,36,41)(H,37,42)/b19-18+
• InChIKey: SLTSXCXNCXDRSJ-VHEBQXMUSA-N
• XLogP: 3.90
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate?

The IUPAC name of benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate (CID 142719565) is benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate?

The canonical SMILES for benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate is CC(C)(C)OC(=O)NC(CCCNCC(=O)OCc1ccccc1)C(=O)NC(/C=C/C(=O)N1CCCC1)Cc1ccccc1.

What is the InChIKey of benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate?

The InChIKey is SLTSXCXNCXDRSJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-34(2,3)44-33(42)37-29(17-12-20-35-24-31(40)43-25-27-15-8-5-9-16-27)32(41)36-28(23-26-13-6-4-7-14-26)18-19-30(39)38-21-10-11-22-38/h4-9,13-16,18-19,28-29,35H,10-12,17,20-25H2,1-3H3,(H,36,41)(H,37,42)/b19-18+.

What are the key properties of benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate?

benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate has a molecular weight of 606.76 g/mol, XLogP of 3.90, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(E)-5-oxo-1-phenyl-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]pentyl]amino]acetate is sourced from PubChem (CID 142719565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).