4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide

C37H47N3O6 — CID 58311933

IUPAC4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide
SMILESO=C(CCCCCCO)Cc1ccc(CCC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C37H47N3O6/c41-24-6-2-1-4-8-34(43)26-29-11-9-28(10-12-29)15-22-35(44)31-16-18-32(19-17-31)36(45)39-27-30-13-20-33(21-14-30)40-37(46)38-23-5-3-7-25-42/h9-14,16-21,41-42H,1-8,15,22-27H2,(H,39,45)(H2,38,40,46)
InChIKeyNUJNZCGXEXFXTD-UHFFFAOYSA-N
MW629.80 g/mol
LogP5.77
Rot. Bonds21

About 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide

4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide (PubChem CID 58311933) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide
PubChem CID58311933
Molecular FormulaC37H47N3O6
Molecular Weight629.80 g/mol
Exact Mass629.35
IUPAC Name4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide
SMILESO=C(CCCCCCO)Cc1ccc(CCC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C37H47N3O6/c41-24-6-2-1-4-8-34(43)26-29-11-9-28(10-12-29)15-22-35(44)31-16-18-32(19-17-31)36(45)39-27-30-13-20-33(21-14-30)40-37(46)38-23-5-3-7-25-42/h9-14,16-21,41-42H,1-8,15,22-27H2,(H,39,45)(H2,38,40,46)
InChIKeyNUJNZCGXEXFXTD-UHFFFAOYSA-N
XLogP5.77
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide (CID 58311933) is 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide is O=C(CCCCCCO)Cc1ccc(CCC(=O)c2ccc(C(=O)NCc3ccc(NC(=O)NCCCCCO)cc3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide?
The InChIKey is NUJNZCGXEXFXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O6/c41-24-6-2-1-4-8-34(43)26-29-11-9-28(10-12-29)15-22-35(44)31-16-18-32(19-17-31)36(45)39-27-30-13-20-33(21-14-30)40-37(46)38-23-5-3-7-25-42/h9-14,16-21,41-42H,1-8,15,22-27H2,(H,39,45)(H2,38,40,46).
What are the key properties of 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide?
4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide has a molecular weight of 629.80 g/mol, XLogP of 5.77, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 58311933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).