(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C29H28N2O6S — CID 18896979

IUPAC(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O6S/c1-2-3-18-37-29(36)21-12-14-22(15-13-21)31-28(35)27(20-8-5-4-6-9-20)38-24-11-7-10-23(19-24)30-25(32)16-17-26(33)34/h4-17,19,27H,2-3,18H2,1H3,(H,30,32)(H,31,35)(H,33,34)/b17-16+
InChIKeyGPVPNEOYXUTOCI-WUKNDPDISA-N
MW532.62 g/mol
LogP5.69
Rot. Bonds12

About (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896979) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896979
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O6S/c1-2-3-18-37-29(36)21-12-14-22(15-13-21)31-28(35)27(20-8-5-4-6-9-20)38-24-11-7-10-23(19-24)30-25(32)16-17-26(33)34/h4-17,19,27H,2-3,18H2,1H3,(H,30,32)(H,31,35)(H,33,34)/b17-16+
InChIKeyGPVPNEOYXUTOCI-WUKNDPDISA-N
XLogP5.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896403
(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898828
(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896944
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 21168759
4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896675

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896979) is (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is CCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c2ccccc2)cc1.
What is the InChIKey of (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is GPVPNEOYXUTOCI-WUKNDPDISA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-2-3-18-37-29(36)21-12-14-22(15-13-21)31-28(35)27(20-8-5-4-6-9-20)38-24-11-7-10-23(19-24)30-25(32)16-17-26(33)34/h4-17,19,27H,2-3,18H2,1H3,(H,30,32)(H,31,35)(H,33,34)/b17-16+.
What are the key properties of (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 532.62 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).