benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate

C36H45NO7 — CID 163885007

About benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate

benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate (PubChem CID 163885007) has the molecular formula C36H45NO7 and a molecular weight of 603.76 g/mol. Its IUPAC name is benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate.

Molecular Properties

• Compound Name: benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate
• PubChem CID: 163885007
• Molecular Formula: C36H45NO7
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.32
• IUPAC Name: benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate
• SMILES: CC(CCNC(=O)COc1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)cc1)OCCCC(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H45NO7/c1-26(34(39)44-36(3,4)5)11-10-22-41-27(2)20-21-37-33(38)25-42-32-18-16-29(17-19-32)30-14-9-15-31(23-30)35(40)43-24-28-12-7-6-8-13-28/h6-9,12-19,23,26-27H,10-11,20-22,24-25H2,1-5H3,(H,37,38)
• InChIKey: PWOYAIAEANSKLV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate?

The IUPAC name of benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate (CID 163885007) is benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate.

What is the SMILES notation for benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate?

The canonical SMILES for benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate is CC(CCNC(=O)COc1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)cc1)OCCCC(C)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate?

The InChIKey is PWOYAIAEANSKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO7/c1-26(34(39)44-36(3,4)5)11-10-22-41-27(2)20-21-37-33(38)25-42-32-18-16-29(17-19-32)30-14-9-15-31(23-30)35(40)43-24-28-12-7-6-8-13-28/h6-9,12-19,23,26-27H,10-11,20-22,24-25H2,1-5H3,(H,37,38).

What are the key properties of benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate?

benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate has a molecular weight of 603.76 g/mol, XLogP of 6.76, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate is sourced from PubChem (CID 163885007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).