4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid

C26H24Cl2N2O8 — CID 142344085

IUPAC4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1cc(C(N)=O)cc(OC)c1-c1ccc(C[C@H](NC(=O)C2=C(Cl)CC(C(=O)O)C=C2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N2O8/c1-37-19-10-14(23(29)31)11-20(38-2)21(19)13-5-3-12(4-6-13)7-18(26(35)36)30-24(32)22-16(27)8-15(25(33)34)9-17(22)28/h3-6,8,10-11,15,18H,7,9H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)(H,35,36)/t15?,18-/m0/s1
InChIKeyRJDCQUTUPRFVFT-PKHIMPSTSA-N
MW563.39 g/mol
LogP3.30
Rot. Bonds10

About 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid

4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 142344085) has the molecular formula C26H24Cl2N2O8 and a molecular weight of 563.39 g/mol. Its IUPAC name is 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID142344085
Molecular FormulaC26H24Cl2N2O8
Molecular Weight563.39 g/mol
Exact Mass562.09
IUPAC Name4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1cc(C(N)=O)cc(OC)c1-c1ccc(C[C@H](NC(=O)C2=C(Cl)CC(C(=O)O)C=C2Cl)C(=O)O)cc1
InChIInChI=1S/C26H24Cl2N2O8/c1-37-19-10-14(23(29)31)11-20(38-2)21(19)13-5-3-12(4-6-13)7-18(26(35)36)30-24(32)22-16(27)8-15(25(33)34)9-17(22)28/h3-6,8,10-11,15,18H,7,9H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)(H,35,36)/t15?,18-/m0/s1
InChIKeyRJDCQUTUPRFVFT-PKHIMPSTSA-N
XLogP3.30
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.39
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid
CID 143079654
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 158300398
3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146217483
(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
CID 143079599
(2S)-5-amino-2-[(3,5-dimethoxy-4-phenylbenzoyl)amino]-5-oxopentanoic acid
CID 67332121
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69128722
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid
CID 143079615
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 54208245

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid (CID 142344085) is 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid is COc1cc(C(N)=O)cc(OC)c1-c1ccc(C[C@H](NC(=O)C2=C(Cl)CC(C(=O)O)C=C2Cl)C(=O)O)cc1.
What is the InChIKey of 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RJDCQUTUPRFVFT-PKHIMPSTSA-N. The full InChI is InChI=1S/C26H24Cl2N2O8/c1-37-19-10-14(23(29)31)11-20(38-2)21(19)13-5-3-12(4-6-13)7-18(26(35)36)30-24(32)22-16(27)8-15(25(33)34)9-17(22)28/h3-6,8,10-11,15,18H,7,9H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)(H,35,36)/t15?,18-/m0/s1.
What are the key properties of 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid?
4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 563.39 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[4-(4-carbamoyl-2,6-dimethoxyphenyl)phenyl]-1-carboxyethyl]carbamoyl]-3,5-dichlorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 142344085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).