3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate

C29H38N2O6 — CID 4935321

IUPAC3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NCCCNC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C29H38N2O6/c32-26(16-18-28(34)36-22-7-14-24-10-3-1-4-11-24)30-20-9-21-31-27(33)17-19-29(35)37-23-8-15-25-12-5-2-6-13-25/h1-6,10-13H,7-9,14-23H2,(H,30,32)(H,31,33)
InChIKeyOHPIYHXWPWYODB-UHFFFAOYSA-N
MW510.63 g/mol
LogP3.52
Rot. Bonds18

About 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate

3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate (PubChem CID 4935321) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
PubChem CID4935321
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NCCCNC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C29H38N2O6/c32-26(16-18-28(34)36-22-7-14-24-10-3-1-4-11-24)30-20-9-21-31-27(33)17-19-29(35)37-23-8-15-25-12-5-2-6-13-25/h1-6,10-13H,7-9,14-23H2,(H,30,32)(H,31,33)
InChIKeyOHPIYHXWPWYODB-UHFFFAOYSA-N
XLogP3.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate with MolForge

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Related Compounds

3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate
CID 4924255
3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934472

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate (CID 4935321) is 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate is O=C(CCC(=O)OCCCc1ccccc1)NCCCNC(=O)CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate?
The InChIKey is OHPIYHXWPWYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c32-26(16-18-28(34)36-22-7-14-24-10-3-1-4-11-24)30-20-9-21-31-27(33)17-19-29(35)37-23-8-15-25-12-5-2-6-13-25/h1-6,10-13H,7-9,14-23H2,(H,30,32)(H,31,33).
What are the key properties of 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate?
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate has a molecular weight of 510.63 g/mol, XLogP of 3.52, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate is sourced from PubChem (CID 4935321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).