2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid

C44H52N2O14S — CID 69090827

IUPAC2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid
SMILESCCOc1ccc(C(C=Cc2c(OC)cc(OC)cc2OC)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OCC)c(NCC(=O)O)c2)cc1NCC(=O)O
InChIInChI=1S/C44H52N2O14S/c1-9-59-35-15-11-27(19-33(35)45-25-43(47)48)41(17-13-31-37(55-5)21-29(53-3)22-38(31)56-6)61(51,52)42(18-14-32-39(57-7)23-30(54-4)24-40(32)58-8)28-12-16-36(60-10-2)34(20-28)46-26-44(49)50/h11-24,41-42,45-46H,9-10,25-26H2,1-8H3,(H,47,48)(H,49,50)
InChIKeyCECUEJPYODZCOD-UHFFFAOYSA-N
MW864.97 g/mol
LogP7.15
Rot. Bonds24

About 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid

2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid (PubChem CID 69090827) has the molecular formula C44H52N2O14S and a molecular weight of 864.97 g/mol. Its IUPAC name is 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid
PubChem CID69090827
Molecular FormulaC44H52N2O14S
Molecular Weight864.97 g/mol
Exact Mass864.31
IUPAC Name2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid
SMILESCCOc1ccc(C(C=Cc2c(OC)cc(OC)cc2OC)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OCC)c(NCC(=O)O)c2)cc1NCC(=O)O
InChIInChI=1S/C44H52N2O14S/c1-9-59-35-15-11-27(19-33(35)45-25-43(47)48)41(17-13-31-37(55-5)21-29(53-3)22-38(31)56-6)61(51,52)42(18-14-32-39(57-7)23-30(54-4)24-40(32)58-8)28-12-16-36(60-10-2)34(20-28)46-26-44(49)50/h11-24,41-42,45-46H,9-10,25-26H2,1-8H3,(H,47,48)(H,49,50)
InChIKeyCECUEJPYODZCOD-UHFFFAOYSA-N
XLogP7.15
TPSA206.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid with MolForge

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Related Compounds

1,1,1-trifluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]methanesulfonamide
CID 173031277
N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
CID 173031252
4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide
CID 173031234
2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide
CID 173031236
2-[(E)-3-(4-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]-1,3,5-trimethoxybenzene
CID 68558076
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
CID 142801189
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380
2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid
CID 71815794
2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol
CID 68534181
1-ethoxy-4-[3-[3-(4-ethoxy-3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2-methoxybenzene;1-methoxy-2-[1-[1-(2-methoxy-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enyl]sulfonyl-3-(4-nitrophenyl)prop-2-enyl]-4-nitrobenzene
CID 173194001

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid?
The IUPAC name of 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid (CID 69090827) is 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid.
What is the SMILES notation for 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid?
The canonical SMILES for 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid is CCOc1ccc(C(C=Cc2c(OC)cc(OC)cc2OC)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OCC)c(NCC(=O)O)c2)cc1NCC(=O)O.
What is the InChIKey of 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid?
The InChIKey is CECUEJPYODZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O14S/c1-9-59-35-15-11-27(19-33(35)45-25-43(47)48)41(17-13-31-37(55-5)21-29(53-3)22-38(31)56-6)61(51,52)42(18-14-32-39(57-7)23-30(54-4)24-40(32)58-8)28-12-16-36(60-10-2)34(20-28)46-26-44(49)50/h11-24,41-42,45-46H,9-10,25-26H2,1-8H3,(H,47,48)(H,49,50).
What are the key properties of 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid?
2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid has a molecular weight of 864.97 g/mol, XLogP of 7.15, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid is sourced from PubChem (CID 69090827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).