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

C101H127N5O25 — CID 161113564

IUPAC1-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
SMILESCC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)(C)C)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)C)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C1CCCCC1)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)c1ccccc1)c1ccccc1.CCC(=O)N[C@@H](COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C22H29NO5.C22H23NO5.C20H27NO5.C19H25NO5.C18H23NO5/c2*1-16(2)28-21(25)14-13-20(24)27-15-19(17-9-5-3-6-10-17)23-22(26)18-11-7-4-8-12-18;1-14(2)26-18(23)12-11-17(22)25-13-16(15-9-7-6-8-10-15)21-19(24)20(3,4)5;1-13(2)19(23)20-16(15-8-6-5-7-9-15)12-24-17(21)10-11-18(22)25-14(3)4;1-4-16(20)19-15(14-8-6-5-7-9-14)12-23-17(21)10-11-18(22)24-13(2)3/h3,5-6,9-10,13-14,16,18-19H,4,7-8,11-12,15H2,1-2H3,(H,23,26);3-14,16,19H,15H2,1-2H3,(H,23,26);6-12,14,16H,13H2,1-5H3,(H,21,24);5-11,13-14,16H,12H2,1-4H3,(H,20,23);5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b2*14-13+;12-11+;2*11-10+/t2*19-;2*16-;15-/m00000/s1
InChIKeyUKAARDCVLNKROR-YDQHUJASSA-N
MW1811.14 g/mol
LogP14.48
Rot. Bonds39

About 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

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 (PubChem CID 161113564) has the molecular formula C101H127N5O25 and a molecular weight of 1811.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161113564
Molecular FormulaC101H127N5O25
Molecular Weight1811.14 g/mol
Exact Mass1809.88
IUPAC Name1-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
SMILESCC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)(C)C)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)C)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C1CCCCC1)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)c1ccccc1)c1ccccc1.CCC(=O)N[C@@H](COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C22H29NO5.C22H23NO5.C20H27NO5.C19H25NO5.C18H23NO5/c2*1-16(2)28-21(25)14-13-20(24)27-15-19(17-9-5-3-6-10-17)23-22(26)18-11-7-4-8-12-18;1-14(2)26-18(23)12-11-17(22)25-13-16(15-9-7-6-8-10-15)21-19(24)20(3,4)5;1-13(2)19(23)20-16(15-8-6-5-7-9-15)12-24-17(21)10-11-18(22)25-14(3)4;1-4-16(20)19-15(14-8-6-5-7-9-14)12-23-17(21)10-11-18(22)24-13(2)3/h3,5-6,9-10,13-14,16,18-19H,4,7-8,11-12,15H2,1-2H3,(H,23,26);3-14,16,19H,15H2,1-2H3,(H,23,26);6-12,14,16H,13H2,1-5H3,(H,21,24);5-11,13-14,16H,12H2,1-4H3,(H,20,23);5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b2*14-13+;12-11+;2*11-10+/t2*19-;2*16-;15-/m00000/s1
InChIKeyUKAARDCVLNKROR-YDQHUJASSA-N
XLogP14.48
TPSA408.50 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.14
LogP ≤ 514.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)(C)C)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)C)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)C1CCCCC1)c1ccccc1.CC(C)OC(=O)/C=C/C(=O)OC[C@H](NC(=O)c1ccccc1)c1ccccc1.CCC(=O)N[C@@H](COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UKAARDCVLNKROR-YDQHUJASSA-N. The full InChI is InChI=1S/C22H29NO5.C22H23NO5.C20H27NO5.C19H25NO5.C18H23NO5/c2*1-16(2)28-21(25)14-13-20(24)27-15-19(17-9-5-3-6-10-17)23-22(26)18-11-7-4-8-12-18;1-14(2)26-18(23)12-11-17(22)25-13-16(15-9-7-6-8-10-15)21-19(24)20(3,4)5;1-13(2)19(23)20-16(15-8-6-5-7-9-15)12-24-17(21)10-11-18(22)25-14(3)4;1-4-16(20)19-15(14-8-6-5-7-9-14)12-23-17(21)10-11-18(22)24-13(2)3/h3,5-6,9-10,13-14,16,18-19H,4,7-8,11-12,15H2,1-2H3,(H,23,26);3-14,16,19H,15H2,1-2H3,(H,23,26);6-12,14,16H,13H2,1-5H3,(H,21,24);5-11,13-14,16H,12H2,1-4H3,(H,20,23);5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b2*14-13+;12-11+;2*11-10+/t2*19-;2*16-;15-/m00000/s1.
What are the key properties of 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?
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 has a molecular weight of 1811.14 g/mol, XLogP of 14.48, 39 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161113564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).