6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C33H34N2O6S — CID 18896403

IUPAC6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)c2ccccc2)cc1
InChIInChI=1S/C33H34N2O6S/c1-2-3-20-41-33(40)23-16-18-24(19-17-23)34-31(37)29(22-10-5-4-6-11-22)42-26-13-9-12-25(21-26)35-30(36)27-14-7-8-15-28(27)32(38)39/h4-13,16-19,21,27-29H,2-3,14-15,20H2,1H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyGXPFBAPBVTZKSU-UHFFFAOYSA-N
MW586.71 g/mol
LogP6.72
Rot. Bonds12

About 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896403) has the molecular formula C33H34N2O6S and a molecular weight of 586.71 g/mol. Its IUPAC name is 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18896403
Molecular FormulaC33H34N2O6S
Molecular Weight586.71 g/mol
Exact Mass586.21
IUPAC Name6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)c2ccccc2)cc1
InChIInChI=1S/C33H34N2O6S/c1-2-3-20-41-33(40)23-16-18-24(19-17-23)34-31(37)29(22-10-5-4-6-11-22)42-26-13-9-12-25(21-26)35-30(36)27-14-7-8-15-28(27)32(38)39/h4-13,16-19,21,27-29H,2-3,14-15,20H2,1H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyGXPFBAPBVTZKSU-UHFFFAOYSA-N
XLogP6.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
(1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 99122256
6-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896399
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
6-[[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896344
6-[[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785773
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785797
6-[[3-[2-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897935
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896403) is 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)c2ccccc2)cc1.
What is the InChIKey of 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GXPFBAPBVTZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6S/c1-2-3-20-41-33(40)23-16-18-24(19-17-23)34-31(37)29(22-10-5-4-6-11-22)42-26-13-9-12-25(21-26)35-30(36)27-14-7-8-15-28(27)32(38)39/h4-13,16-19,21,27-29H,2-3,14-15,20H2,1H3,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 586.71 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).