4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C44H35N3O6S — CID 22190800

IUPAC4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C44H35N3O6S/c48-41(33-14-8-3-9-15-33)47-39(28-30-16-24-37(25-17-30)53-29-31-10-4-1-5-11-31)42(49)45-36-22-26-38(27-23-36)54-40(32-12-6-2-7-13-32)43(50)46-35-20-18-34(19-21-35)44(51)52/h1-28,40H,29H2,(H,45,49)(H,46,50)(H,47,48)(H,51,52)/b39-28-
InChIKeyZGRBUMGMRGOPAF-WGSLGHPRSA-N
MW733.85 g/mol
LogP8.85
Rot. Bonds14

About 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 22190800) has the molecular formula C44H35N3O6S and a molecular weight of 733.85 g/mol. Its IUPAC name is 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID22190800
Molecular FormulaC44H35N3O6S
Molecular Weight733.85 g/mol
Exact Mass733.22
IUPAC Name4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C44H35N3O6S/c48-41(33-14-8-3-9-15-33)47-39(28-30-16-24-37(25-17-30)53-29-31-10-4-1-5-11-31)42(49)45-36-22-26-38(27-23-36)54-40(32-12-6-2-7-13-32)43(50)46-35-20-18-34(19-21-35)44(51)52/h1-28,40H,29H2,(H,45,49)(H,46,50)(H,47,48)(H,51,52)/b39-28-
InChIKeyZGRBUMGMRGOPAF-WGSLGHPRSA-N
XLogP8.85
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.85
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]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

3-[[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 19314796
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190772
N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190756
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187430
4-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22188700
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314780
N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22193107
N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187405
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186596
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384528

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 22190800) is 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is ZGRBUMGMRGOPAF-WGSLGHPRSA-N. The full InChI is InChI=1S/C44H35N3O6S/c48-41(33-14-8-3-9-15-33)47-39(28-30-16-24-37(25-17-30)53-29-31-10-4-1-5-11-31)42(49)45-36-22-26-38(27-23-36)54-40(32-12-6-2-7-13-32)43(50)46-35-20-18-34(19-21-35)44(51)52/h1-28,40H,29H2,(H,45,49)(H,46,50)(H,47,48)(H,51,52)/b39-28-.
What are the key properties of 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 733.85 g/mol, XLogP of 8.85, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 22190800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).