1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate

C113H138N6O30 — CID 157167527

IUPAC1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
SMILESCC(=O)NC(COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C(C)(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C1CCCCC1)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)CC)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO5.C21H21NO5.C19H25NO5.C18H23NO5.2C17H21NO5/c2*1-2-26-19(23)13-14-20(24)27-15-18(16-9-5-3-6-10-16)22-21(25)17-11-7-4-8-12-17;1-5-24-16(21)11-12-17(22)25-13-15(14-9-7-6-8-10-14)20-18(23)19(2,3)4;1-4-23-16(20)10-11-17(21)24-12-15(19-18(22)13(2)3)14-8-6-5-7-9-14;1-12(2)23-17(21)10-9-16(20)22-11-15(18-13(3)19)14-7-5-4-6-8-14;1-3-15(19)18-14(13-8-6-5-7-9-13)12-23-17(21)11-10-16(20)22-4-2/h3,5-6,9-10,13-14,17-18H,2,4,7-8,11-12,15H2,1H3,(H,22,25);3-14,18H,2,15H2,1H3,(H,22,25);6-12,15H,5,13H2,1-4H3,(H,20,23);5-11,13,15H,4,12H2,1-3H3,(H,19,22);4-10,12,15H,11H2,1-3H3,(H,18,19);5-11,14H,3-4,12H2,1-2H3,(H,18,19)/b2*14-13+;12-11+;11-10+;10-9+;11-10+
InChIKeyANBWOGUYJYMCAL-SCFZOEAFSA-N
MW2060.36 g/mol
LogP14.45
Rot. Bonds46

About 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate

1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 157167527) has the molecular formula C113H138N6O30 and a molecular weight of 2060.36 g/mol. Its IUPAC name is 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
PubChem CID157167527
Molecular FormulaC113H138N6O30
Molecular Weight2060.36 g/mol
Exact Mass2058.95
IUPAC Name1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
SMILESCC(=O)NC(COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C(C)(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C1CCCCC1)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)CC)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO5.C21H21NO5.C19H25NO5.C18H23NO5.2C17H21NO5/c2*1-2-26-19(23)13-14-20(24)27-15-18(16-9-5-3-6-10-16)22-21(25)17-11-7-4-8-12-17;1-5-24-16(21)11-12-17(22)25-13-15(14-9-7-6-8-10-14)20-18(23)19(2,3)4;1-4-23-16(20)10-11-17(21)24-12-15(19-18(22)13(2)3)14-8-6-5-7-9-14;1-12(2)23-17(21)10-9-16(20)22-11-15(18-13(3)19)14-7-5-4-6-8-14;1-3-15(19)18-14(13-8-6-5-7-9-13)12-23-17(21)11-10-16(20)22-4-2/h3,5-6,9-10,13-14,17-18H,2,4,7-8,11-12,15H2,1H3,(H,22,25);3-14,18H,2,15H2,1H3,(H,22,25);6-12,15H,5,13H2,1-4H3,(H,20,23);5-11,13,15H,4,12H2,1-3H3,(H,19,22);4-10,12,15H,11H2,1-3H3,(H,18,19);5-11,14H,3-4,12H2,1-2H3,(H,18,19)/b2*14-13+;12-11+;11-10+;10-9+;11-10+
InChIKeyANBWOGUYJYMCAL-SCFZOEAFSA-N
XLogP14.45
TPSA490.20 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds46
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002060.36
LogP ≤ 514.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(2R)-2-benzamido-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(cyclohexanecarbonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 161113564
4-O-[(2S)-2-acetamido-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[(2S)-2-acetamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 159334070
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
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
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491747
1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate (CID 157167527) is 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate is CC(=O)NC(COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C(C)(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C(C)C)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)C1CCCCC1)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)CC)c1ccccc1.CCOC(=O)/C=C/C(=O)OCC(NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is ANBWOGUYJYMCAL-SCFZOEAFSA-N. The full InChI is InChI=1S/C21H27NO5.C21H21NO5.C19H25NO5.C18H23NO5.2C17H21NO5/c2*1-2-26-19(23)13-14-20(24)27-15-18(16-9-5-3-6-10-16)22-21(25)17-11-7-4-8-12-17;1-5-24-16(21)11-12-17(22)25-13-15(14-9-7-6-8-10-14)20-18(23)19(2,3)4;1-4-23-16(20)10-11-17(21)24-12-15(19-18(22)13(2)3)14-8-6-5-7-9-14;1-12(2)23-17(21)10-9-16(20)22-11-15(18-13(3)19)14-7-5-4-6-8-14;1-3-15(19)18-14(13-8-6-5-7-9-13)12-23-17(21)11-10-16(20)22-4-2/h3,5-6,9-10,13-14,17-18H,2,4,7-8,11-12,15H2,1H3,(H,22,25);3-14,18H,2,15H2,1H3,(H,22,25);6-12,15H,5,13H2,1-4H3,(H,20,23);5-11,13,15H,4,12H2,1-3H3,(H,19,22);4-10,12,15H,11H2,1-3H3,(H,18,19);5-11,14H,3-4,12H2,1-2H3,(H,18,19)/b2*14-13+;12-11+;11-10+;10-9+;11-10+.
What are the key properties of 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 2060.36 g/mol, XLogP of 14.45, 46 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 157167527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).