bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate

C32H42N2O8S2 — CID 126496956

IUPACbis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC[C@@H](NS(=O)(=O)C1CCCCC1)c1ccccc1)OC[C@@H](NS(=O)(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C32H42N2O8S2/c35-31(41-23-29(25-13-5-1-6-14-25)33-43(37,38)27-17-9-3-10-18-27)21-22-32(36)42-24-30(26-15-7-2-8-16-26)34-44(39,40)28-19-11-4-12-20-28/h1-2,5-8,13-16,21-22,27-30,33-34H,3-4,9-12,17-20,23-24H2/b22-21+/t29-,30-/m1/s1
InChIKeyGZOPAPIOJIGKFA-LHZXLWIGSA-N
MW646.83 g/mol
LogP4.62
Rot. Bonds14

About bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate

bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate (PubChem CID 126496956) has the molecular formula C32H42N2O8S2 and a molecular weight of 646.83 g/mol. Its IUPAC name is bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
PubChem CID126496956
Molecular FormulaC32H42N2O8S2
Molecular Weight646.83 g/mol
Exact Mass646.24
IUPAC Namebis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC[C@@H](NS(=O)(=O)C1CCCCC1)c1ccccc1)OC[C@@H](NS(=O)(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C32H42N2O8S2/c35-31(41-23-29(25-13-5-1-6-14-25)33-43(37,38)27-17-9-3-10-18-27)21-22-32(36)42-24-30(26-15-7-2-8-16-26)34-44(39,40)28-19-11-4-12-20-28/h1-2,5-8,13-16,21-22,27-30,33-34H,3-4,9-12,17-20,23-24H2/b22-21+/t29-,30-/m1/s1
InChIKeyGZOPAPIOJIGKFA-LHZXLWIGSA-N
XLogP4.62
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.83
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491747
4-(cyclopentylsulfonylamino)-4-phenylbutanoic acid
CID 105360745
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
3-(cyclopropylsulfonylamino)-3-phenylpropanoic acid
CID 64552602
N-[(1S)-2-hydroxy-1-phenylethyl]cyclopropanesulfonamide
CID 103825699
1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide
CID 114296825

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
The IUPAC name of bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate (CID 126496956) is bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OC[C@@H](NS(=O)(=O)C1CCCCC1)c1ccccc1)OC[C@@H](NS(=O)(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
The InChIKey is GZOPAPIOJIGKFA-LHZXLWIGSA-N. The full InChI is InChI=1S/C32H42N2O8S2/c35-31(41-23-29(25-13-5-1-6-14-25)33-43(37,38)27-17-9-3-10-18-27)21-22-32(36)42-24-30(26-15-7-2-8-16-26)34-44(39,40)28-19-11-4-12-20-28/h1-2,5-8,13-16,21-22,27-30,33-34H,3-4,9-12,17-20,23-24H2/b22-21+/t29-,30-/m1/s1.
What are the key properties of bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate has a molecular weight of 646.83 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126496956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).