butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate

C25H32N2O4S — CID 18903015

IUPACbutyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCCC)c2)cc1
InChIInChI=1S/C25H32N2O4S/c1-4-6-11-23(28)26-21-9-8-10-22(17-21)32-18(3)24(29)27-20-14-12-19(13-15-20)25(30)31-16-7-5-2/h8-10,12-15,17-18H,4-7,11,16H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyCLQRKLOSEPKWSA-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.89
Rot. Bonds12

About butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate

butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 18903015) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
PubChem CID18903015
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Namebutyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCCC)c2)cc1
InChIInChI=1S/C25H32N2O4S/c1-4-6-11-23(28)26-21-9-8-10-22(17-21)32-18(3)24(29)27-20-14-12-19(13-15-20)25(30)31-16-7-5-2/h8-10,12-15,17-18H,4-7,11,16H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyCLQRKLOSEPKWSA-UHFFFAOYSA-N
XLogP5.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18912780
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903001
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]butanamide
CID 18912418
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18902989
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592
butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19315744
butyl 4-(decanoylamino)benzoate
CID 3404776
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate (CID 18903015) is butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)CCCC)c2)cc1.
What is the InChIKey of butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is CLQRKLOSEPKWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-4-6-11-23(28)26-21-9-8-10-22(17-21)32-18(3)24(29)27-20-14-12-19(13-15-20)25(30)31-16-7-5-2/h8-10,12-15,17-18H,4-7,11,16H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate?
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 456.61 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 18903015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).