4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid

C26H20Cl2N2O6 — CID 139966656

IUPAC4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H20Cl2N2O6/c27-19-2-1-3-20(28)23(19)24(32)29-18-11-6-16(7-12-18)14-21(26(35)36)30-22(31)13-8-15-4-9-17(10-5-15)25(33)34/h1-13,21H,14H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/b13-8+/t21-/m0/s1
InChIKeyJCZOEINMANTZHI-LNYGYFNRSA-N
MW527.36 g/mol
LogP4.77
Rot. Bonds9

About 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 139966656) has the molecular formula C26H20Cl2N2O6 and a molecular weight of 527.36 g/mol. Its IUPAC name is 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
PubChem CID139966656
Molecular FormulaC26H20Cl2N2O6
Molecular Weight527.36 g/mol
Exact Mass526.07
IUPAC Name4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)cc1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H20Cl2N2O6/c27-19-2-1-3-20(28)23(19)24(32)29-18-11-6-16(7-12-18)14-21(26(35)36)30-22(31)13-8-15-4-9-17(10-5-15)25(33)34/h1-13,21H,14H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/b13-8+/t21-/m0/s1
InChIKeyJCZOEINMANTZHI-LNYGYFNRSA-N
XLogP4.77
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid 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)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69376512
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid (CID 139966656) is 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid is O=C(/C=C/c1ccc(C(=O)O)cc1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is JCZOEINMANTZHI-LNYGYFNRSA-N. The full InChI is InChI=1S/C26H20Cl2N2O6/c27-19-2-1-3-20(28)23(19)24(32)29-18-11-6-16(7-12-18)14-21(26(35)36)30-22(31)13-8-15-4-9-17(10-5-15)25(33)34/h1-13,21H,14H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/b13-8+/t21-/m0/s1.
What are the key properties of 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 527.36 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 139966656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).