3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate

C31H42N2O6 — CID 4924255

IUPAC3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate
SMILESCC(CNC(=O)CCCC(=O)OCCCc1ccccc1)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C31H42N2O6/c1-25(33-29(35)19-9-21-31(37)39-23-11-17-27-14-6-3-7-15-27)24-32-28(34)18-8-20-30(36)38-22-10-16-26-12-4-2-5-13-26/h2-7,12-15,25H,8-11,16-24H2,1H3,(H,32,34)(H,33,35)
InChIKeyDLCAVQJLOZNHQD-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.30
Rot. Bonds19

About 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate

3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate (PubChem CID 4924255) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate
PubChem CID4924255
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Name3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate
SMILESCC(CNC(=O)CCCC(=O)OCCCc1ccccc1)NC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C31H42N2O6/c1-25(33-29(35)19-9-21-31(37)39-23-11-17-27-14-6-3-7-15-27)24-32-28(34)18-8-20-30(36)38-22-10-16-26-12-4-2-5-13-26/h2-7,12-15,25H,8-11,16-24H2,1H3,(H,32,34)(H,33,35)
InChIKeyDLCAVQJLOZNHQD-UHFFFAOYSA-N
XLogP4.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate with MolForge

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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate
CID 146190363
bis(3-phenylpropyl) decanedioate
CID 91710064
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
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate (CID 4924255) is 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate is CC(CNC(=O)CCCC(=O)OCCCc1ccccc1)NC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate?
The InChIKey is DLCAVQJLOZNHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-25(33-29(35)19-9-21-31(37)39-23-11-17-27-14-6-3-7-15-27)24-32-28(34)18-8-20-30(36)38-22-10-16-26-12-4-2-5-13-26/h2-7,12-15,25H,8-11,16-24H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate?
3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate has a molecular weight of 538.69 g/mol, XLogP of 4.30, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]propylamino]pentanoate is sourced from PubChem (CID 4924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).