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

C34H31N3O5S — CID 19311195

IUPAC4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C34H31N3O5S/c1-22(2)24-13-11-23(12-14-24)19-30(37-32(39)25-7-4-3-5-8-25)33(40)36-28-9-6-10-29(20-28)43-21-31(38)35-27-17-15-26(16-18-27)34(41)42/h3-20,22H,21H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b30-19+
InChIKeyODBVCEBWNNUIGS-NDZAJKAJSA-N
MW593.71 g/mol
LogP6.65
Rot. Bonds11

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

4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 19311195) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID19311195
Molecular FormulaC34H31N3O5S
Molecular Weight593.71 g/mol
Exact Mass593.20
IUPAC Name4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESCC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C34H31N3O5S/c1-22(2)24-13-11-23(12-14-24)19-30(37-32(39)25-7-4-3-5-8-25)33(40)36-28-9-6-10-29(20-28)43-21-31(38)35-27-17-15-26(16-18-27)34(41)42/h3-20,22H,21H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b30-19+
InChIKeyODBVCEBWNNUIGS-NDZAJKAJSA-N
XLogP6.65
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.65
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

4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19300676
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310881
N-[(E)-3-[3-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311174
N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188170
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311189
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 19311195) is 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is ODBVCEBWNNUIGS-NDZAJKAJSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-22(2)24-13-11-23(12-14-24)19-30(37-32(39)25-7-4-3-5-8-25)33(40)36-28-9-6-10-29(20-28)43-21-31(38)35-27-17-15-26(16-18-27)34(41)42/h3-20,22H,21H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b30-19+.
What are the key properties of 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 593.71 g/mol, XLogP of 6.65, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 19311195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).