2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate

C28H36N2O10S — CID 173411827

IUPAC2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
SMILESCOCC1(N(OCc2ccccc2)C(C)=O)CC[N+](CCc2cccs2)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1
InChIInChI=1S/C28H36N2O10S/c1-21(31)29(39-19-22-7-4-3-5-8-22)27(20-38-2)11-14-30(15-12-27,13-10-23-9-6-16-41-23)40-25(34)18-28(37,26(35)36)17-24(32)33/h3-9,16,37H,10-15,17-20H2,1-2H3,(H-,32,33,35,36)
InChIKeyQNOZWNCCZDETJV-UHFFFAOYSA-N
MW592.67 g/mol
LogP1.07
Rot. Bonds15

About 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate

2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate (PubChem CID 173411827) has the molecular formula C28H36N2O10S and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
PubChem CID173411827
Molecular FormulaC28H36N2O10S
Molecular Weight592.67 g/mol
Exact Mass592.21
IUPAC Name2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
SMILESCOCC1(N(OCc2ccccc2)C(C)=O)CC[N+](CCc2cccs2)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1
InChIInChI=1S/C28H36N2O10S/c1-21(31)29(39-19-22-7-4-3-5-8-22)27(20-38-2)11-14-30(15-12-27,13-10-23-9-6-16-41-23)40-25(34)18-28(37,26(35)36)17-24(32)33/h3-9,16,37H,10-15,17-20H2,1-2H3,(H-,32,33,35,36)
InChIKeyQNOZWNCCZDETJV-UHFFFAOYSA-N
XLogP1.07
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate 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-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-phenylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
CID 173411890
benzyl 4-[acetyl(phenylmethoxy)amino]-1-(2-thiophen-2-ylethyl)piperidine-4-carboxylate
CID 23324776
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
CID 7980390
3-amino-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 156786663
hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 53340920
N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 90610647
methyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]acetate
CID 51091360
N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid
CID 23299017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The IUPAC name of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate (CID 173411827) is 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate.
What is the SMILES notation for 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The canonical SMILES for 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate is COCC1(N(OCc2ccccc2)C(C)=O)CC[N+](CCc2cccs2)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The InChIKey is QNOZWNCCZDETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O10S/c1-21(31)29(39-19-22-7-4-3-5-8-22)27(20-38-2)11-14-30(15-12-27,13-10-23-9-6-16-41-23)40-25(34)18-28(37,26(35)36)17-24(32)33/h3-9,16,37H,10-15,17-20H2,1-2H3,(H-,32,33,35,36).
What are the key properties of 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate has a molecular weight of 592.67 g/mol, XLogP of 1.07, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[acetyl(phenylmethoxy)amino]-4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 173411827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).