4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

C35H33N3O5S — CID 22188140

IUPAC4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H33N3O5S/c1-22(2)25-11-9-24(10-12-25)21-31(38-33(40)26-7-5-4-6-8-26)34(41)37-29-17-19-30(20-18-29)44-23(3)32(39)36-28-15-13-27(14-16-28)35(42)43/h4-23H,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/b31-21-
InChIKeyXUCWFNLLHOLJLC-YQYKVWLJSA-N
MW607.73 g/mol
LogP7.04
Rot. Bonds11

About 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid

4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 22188140) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID22188140
Molecular FormulaC35H33N3O5S
Molecular Weight607.73 g/mol
Exact Mass607.21
IUPAC Name4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H33N3O5S/c1-22(2)25-11-9-24(10-12-25)21-31(38-33(40)26-7-5-4-6-8-26)34(41)37-29-17-19-30(20-18-29)44-23(3)32(39)36-28-15-13-27(14-16-28)35(42)43/h4-23H,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/b31-21-
InChIKeyXUCWFNLLHOLJLC-YQYKVWLJSA-N
XLogP7.04
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188092
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188093
N-[(Z)-3-[4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19714648
N-[(Z)-3-[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188102
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21383560
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190034
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188111
N-[(Z)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190144
N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188250
N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189996

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 22188140) is 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is XUCWFNLLHOLJLC-YQYKVWLJSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-22(2)25-11-9-24(10-12-25)21-31(38-33(40)26-7-5-4-6-8-26)34(41)37-29-17-19-30(20-18-29)44-23(3)32(39)36-28-15-13-27(14-16-28)35(42)43/h4-23H,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/b31-21-.
What are the key properties of 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 607.73 g/mol, XLogP of 7.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 22188140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).