butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate

C28H36N2O6S — CID 4046544

IUPACbutyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C28H36N2O6S/c1-3-5-17-35-27(33)21-7-11-23(12-8-21)29-25(31)15-19-37-20-16-26(32)30-24-13-9-22(10-14-24)28(34)36-18-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBIXXODCYLNDIIB-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.69
Rot. Bonds16

About butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate

butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate (PubChem CID 4046544) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
PubChem CID4046544
Molecular FormulaC28H36N2O6S
Molecular Weight528.67 g/mol
Exact Mass528.23
IUPAC Namebutyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C28H36N2O6S/c1-3-5-17-35-27(33)21-7-11-23(12-8-21)29-25(31)15-19-37-20-16-26(32)30-24-13-9-22(10-14-24)28(34)36-18-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBIXXODCYLNDIIB-UHFFFAOYSA-N
XLogP5.69
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate (CID 4046544) is butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate?
The InChIKey is BIXXODCYLNDIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-3-5-17-35-27(33)21-7-11-23(12-8-21)29-25(31)15-19-37-20-16-26(32)30-24-13-9-22(10-14-24)28(34)36-18-6-4-2/h7-14H,3-6,15-20H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate?
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate has a molecular weight of 528.67 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 4046544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).