ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate

C23H34N2O7S — CID 42988744

IUPACethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H34N2O7S/c1-2-31-22(27)8-7-15-24-21(26)18-32-23(28)14-11-19-9-12-20(13-10-19)33(29,30)25-16-5-3-4-6-17-25/h9-10,12-13H,2-8,11,14-18H2,1H3,(H,24,26)
InChIKeyOYTOEEHRLOPHNT-UHFFFAOYSA-N
MW482.60 g/mol
LogP2.19
Rot. Bonds12

About ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate

ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate (PubChem CID 42988744) has the molecular formula C23H34N2O7S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
PubChem CID42988744
Molecular FormulaC23H34N2O7S
Molecular Weight482.60 g/mol
Exact Mass482.21
IUPAC Nameethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H34N2O7S/c1-2-31-22(27)8-7-15-24-21(26)18-32-23(28)14-11-19-9-12-20(13-10-19)33(29,30)25-16-5-3-4-6-17-25/h9-10,12-13H,2-8,11,14-18H2,1H3,(H,24,26)
InChIKeyOYTOEEHRLOPHNT-UHFFFAOYSA-N
XLogP2.19
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29325206
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9334670
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate (CID 42988744) is ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate?
The InChIKey is OYTOEEHRLOPHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7S/c1-2-31-22(27)8-7-15-24-21(26)18-32-23(28)14-11-19-9-12-20(13-10-19)33(29,30)25-16-5-3-4-6-17-25/h9-10,12-13H,2-8,11,14-18H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate?
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate has a molecular weight of 482.60 g/mol, XLogP of 2.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate is sourced from PubChem (CID 42988744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).