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

C40H48N2O6S — CID 159712798

IUPAC(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium
SMILESCC[NH+](CC)CC.COc1cc(C)c(S(=O)(=O)N(Cc2cccc(-c3cc4ccccc4o3)c2)[C@@H](Cc2ccccc2)C(=O)[O-])c(C)c1C
InChIInChI=1S/C34H33NO6S.C6H15N/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;1-4-7(5-2)6-3/h5-18,20,29H,19,21H2,1-4H3,(H,36,37);4-6H2,1-3H3/t29-;/m0./s1
InChIKeyMZBBRJWJEWBWNY-JMAPEOGHSA-N
MW684.90 g/mol
LogP5.52
Rot. Bonds13

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

(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium (PubChem CID 159712798) has the molecular formula C40H48N2O6S and a molecular weight of 684.90 g/mol. Its IUPAC name is (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium.

Molecular Properties

Compound Name(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium
PubChem CID159712798
Molecular FormulaC40H48N2O6S
Molecular Weight684.90 g/mol
Exact Mass684.32
IUPAC Name(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium
SMILESCC[NH+](CC)CC.COc1cc(C)c(S(=O)(=O)N(Cc2cccc(-c3cc4ccccc4o3)c2)[C@@H](Cc2ccccc2)C(=O)[O-])c(C)c1C
InChIInChI=1S/C34H33NO6S.C6H15N/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;1-4-7(5-2)6-3/h5-18,20,29H,19,21H2,1-4H3,(H,36,37);4-6H2,1-3H3/t29-;/m0./s1
InChIKeyMZBBRJWJEWBWNY-JMAPEOGHSA-N
XLogP5.52
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;triethylazanium?
The IUPAC name of (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium (CID 159712798) is (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium.
What is the SMILES notation for (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium?
The canonical SMILES for (2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium is CC[NH+](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;triethylazanium?
The InChIKey is MZBBRJWJEWBWNY-JMAPEOGHSA-N. The full InChI is InChI=1S/C34H33NO6S.C6H15N/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;1-4-7(5-2)6-3/h5-18,20,29H,19,21H2,1-4H3,(H,36,37);4-6H2,1-3H3/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;triethylazanium?
(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;triethylazanium has a molecular weight of 684.90 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 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;triethylazanium is sourced from PubChem (CID 159712798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).