(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium

C42H52N2O6S — CID 10233860

IUPAC(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.COc1cc(C)c(S(=O)(=O)N(Cc2cccc(-c3cc4ccccc4o3)c2)[C@@H](Cc2ccccc2)C(=O)[O-])c(C)c1C
InChIInChI=1S/C34H33NO6S.C8H20N/c1-22-17-31(40-4)23(2)24(3)33(22)42(38,39)35(29(34(36)37)19-25-11-6-5-7-12-25)21-26-13-10-15-27(18-26)32-20-28-14-8-9-16-30(28)41-32;1-5-9(6-2,7-3)8-4/h5-18,20,29H,19,21H2,1-4H3,(H,36,37);5-8H2,1-4H3/q;+1/p-1/t29-;/m0./s1
InChIKeyIOXXKDDVQVXYEG-JMAPEOGHSA-M
MW712.95 g/mol
LogP7.47
Rot. Bonds14

About (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium

(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium (PubChem CID 10233860) has the molecular formula C42H52N2O6S and a molecular weight of 712.95 g/mol. Its IUPAC name is (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium.

Molecular Properties

Compound Name(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium
PubChem CID10233860
Molecular FormulaC42H52N2O6S
Molecular Weight712.95 g/mol
Exact Mass712.35
IUPAC Name(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.COc1cc(C)c(S(=O)(=O)N(Cc2cccc(-c3cc4ccccc4o3)c2)[C@@H](Cc2ccccc2)C(=O)[O-])c(C)c1C
InChIInChI=1S/C34H33NO6S.C8H20N/c1-22-17-31(40-4)23(2)24(3)33(22)42(38,39)35(29(34(36)37)19-25-11-6-5-7-12-25)21-26-13-10-15-27(18-26)32-20-28-14-8-9-16-30(28)41-32;1-5-9(6-2,7-3)8-4/h5-18,20,29H,19,21H2,1-4H3,(H,36,37);5-8H2,1-4H3/q;+1/p-1/t29-;/m0./s1
InChIKeyIOXXKDDVQVXYEG-JMAPEOGHSA-M
XLogP7.47
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.95
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium 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

(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium
CID 159712798
(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10210100
(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87975048
tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
CID 10047714
(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid
CID 139789577
2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22596200
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 167964395
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
(2R)-N-benzyl-3-(4-chlorophenyl)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 54581243
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperidin-1-yl)propyl]-3-phenylpropanamide
CID 54582853
N-benzyl-N-(5-methoxy-3-methyl-4-oxochromen-2-yl)-4-methylbenzenesulfonamide
CID 154715598
(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
CID 68534596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium?
The IUPAC name of (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium (CID 10233860) is (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium.
What is the SMILES notation for (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium?
The canonical SMILES for (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium is CC[N+](CC)(CC)CC.COc1cc(C)c(S(=O)(=O)N(Cc2cccc(-c3cc4ccccc4o3)c2)[C@@H](Cc2ccccc2)C(=O)[O-])c(C)c1C.
What is the InChIKey of (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium?
The InChIKey is IOXXKDDVQVXYEG-JMAPEOGHSA-M. The full InChI is InChI=1S/C34H33NO6S.C8H20N/c1-22-17-31(40-4)23(2)24(3)33(22)42(38,39)35(29(34(36)37)19-25-11-6-5-7-12-25)21-26-13-10-15-27(18-26)32-20-28-14-8-9-16-30(28)41-32;1-5-9(6-2,7-3)8-4/h5-18,20,29H,19,21H2,1-4H3,(H,36,37);5-8H2,1-4H3/q;+1/p-1/t29-;/m0./s1.
What are the key properties of (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium?
(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium has a molecular weight of 712.95 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium is sourced from PubChem (CID 10233860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).