3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate

C32H44N2O6 — CID 4935320

IUPAC3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NCCCCCCNC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C32H44N2O6/c35-29(19-21-31(37)39-25-11-17-27-13-5-3-6-14-27)33-23-9-1-2-10-24-34-30(36)20-22-32(38)40-26-12-18-28-15-7-4-8-16-28/h3-8,13-16H,1-2,9-12,17-26H2,(H,33,35)(H,34,36)
InChIKeyAYYFMPZRSCGBME-UHFFFAOYSA-N
MW552.71 g/mol
LogP4.69
Rot. Bonds21

About 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate

3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate (PubChem CID 4935320) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
PubChem CID4935320
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NCCCCCCNC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C32H44N2O6/c35-29(19-21-31(37)39-25-11-17-27-13-5-3-6-14-27)33-23-9-1-2-10-24-34-30(36)20-22-32(38)40-26-12-18-28-15-7-4-8-16-28/h3-8,13-16H,1-2,9-12,17-26H2,(H,33,35)(H,34,36)
InChIKeyAYYFMPZRSCGBME-UHFFFAOYSA-N
XLogP4.69
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.69
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-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate with MolForge

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Related Compounds

3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
bis(3-phenylpropyl) hexanedioate
CID 59854363
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
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-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
CID 161255572
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate (CID 4935320) is 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate is O=C(CCC(=O)OCCCc1ccccc1)NCCCCCCNC(=O)CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate?
The InChIKey is AYYFMPZRSCGBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c35-29(19-21-31(37)39-25-11-17-27-13-5-3-6-14-27)33-23-9-1-2-10-24-34-30(36)20-22-32(38)40-26-12-18-28-15-7-4-8-16-28/h3-8,13-16H,1-2,9-12,17-26H2,(H,33,35)(H,34,36).
What are the key properties of 3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate?
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate has a molecular weight of 552.71 g/mol, XLogP of 4.69, 21 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-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate is sourced from PubChem (CID 4935320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).