4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate

C128H181N9O58 — CID 157105067

IUPAC4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate
SMILESCCN(CC)C(=O)[C@@H](C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)OC(C)C(=O)N(C)CC(=O)OC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)OC(C)(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)OC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(C)=O.COC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N1CCCCC1.COCCN(CCOC)C(=O)[C@H](C)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C19H23NO7.C18H21NO7.2C14H21NO7.C14H23NO7.C13H19NO7.C13H19NO5.C12H19NO5.C11H15NO6/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2;1-14(2,3)22-13(19)8-15(4)10(16)9-21-12(18)7-6-11(17)20-5;1-9(2)21-13(18)8-15(4)14(19)10(3)22-12(17)7-6-11(16)20-5;1-11(22-13(17)6-5-12(16)21-4)14(18)15(7-9-19-2)8-10-20-3;1-9(2)21-13(18)7-14(3)10(15)8-20-12(17)6-5-11(16)19-4;1-10(13(17)14-8-4-3-5-9-14)19-12(16)7-6-11(15)18-2;1-5-13(6-2)12(16)9(3)18-11(15)8-7-10(14)17-4;1-8(13)6-12(2)9(14)7-18-11(16)5-4-10(15)17-3/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3;6-7H,8-9H2,1-5H3;6-7,9-10H,8H2,1-5H3;5-6,11H,7-10H2,1-4H3;5-6,9H,7-8H2,1-4H3;6-7,10H,3-5,8-9H2,1-2H3;7-9H,5-6H2,1-4H3;4-5H,6-7H2,1-3H3/b11-10+;10-9+;2*7-6+;2*6-5+;7-6+;8-7+;5-4+/t;;;;11-;;10-;9-;/m....0.01./s1
InChIKeyAGEYLAHAJJTBOV-AOHCVUCZSA-N
MW2773.86 g/mol
LogP2.13
Rot. Bonds64

About 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate

4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate (PubChem CID 157105067) has the molecular formula C128H181N9O58 and a molecular weight of 2773.86 g/mol. Its IUPAC name is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate
PubChem CID157105067
Molecular FormulaC128H181N9O58
Molecular Weight2773.86 g/mol
Exact Mass2772.15
IUPAC Name4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate
SMILESCCN(CC)C(=O)[C@@H](C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)OC(C)C(=O)N(C)CC(=O)OC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)OC(C)(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)OC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(C)=O.COC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N1CCCCC1.COCCN(CCOC)C(=O)[C@H](C)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C19H23NO7.C18H21NO7.2C14H21NO7.C14H23NO7.C13H19NO7.C13H19NO5.C12H19NO5.C11H15NO6/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2;1-14(2,3)22-13(19)8-15(4)10(16)9-21-12(18)7-6-11(17)20-5;1-9(2)21-13(18)8-15(4)14(19)10(3)22-12(17)7-6-11(16)20-5;1-11(22-13(17)6-5-12(16)21-4)14(18)15(7-9-19-2)8-10-20-3;1-9(2)21-13(18)7-14(3)10(15)8-20-12(17)6-5-11(16)19-4;1-10(13(17)14-8-4-3-5-9-14)19-12(16)7-6-11(15)18-2;1-5-13(6-2)12(16)9(3)18-11(15)8-7-10(14)17-4;1-8(13)6-12(2)9(14)7-18-11(16)5-4-10(15)17-3/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3;6-7H,8-9H2,1-5H3;6-7,9-10H,8H2,1-5H3;5-6,11H,7-10H2,1-4H3;5-6,9H,7-8H2,1-4H3;6-7,10H,3-5,8-9H2,1-2H3;7-9H,5-6H2,1-4H3;4-5H,6-7H2,1-3H3/b11-10+;10-9+;2*7-6+;2*6-5+;7-6+;8-7+;5-4+/t;;;;11-;;10-;9-;/m....0.01./s1
InChIKeyAGEYLAHAJJTBOV-AOHCVUCZSA-N
XLogP2.13
TPSA823.22 Ų
H-Bond Donors
H-Bond Acceptors58
Rotatable Bonds64
Heavy Atoms195
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002773.86
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate (CID 157105067) is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate is CCN(CC)C(=O)[C@@H](C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)OC(C)C(=O)N(C)CC(=O)OC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)OC(C)(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(=O)OC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N(C)CC(C)=O.COC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N1CCCCC1.COCCN(CCOC)C(=O)[C@H](C)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate?
The InChIKey is AGEYLAHAJJTBOV-AOHCVUCZSA-N. The full InChI is InChI=1S/C19H23NO7.C18H21NO7.2C14H21NO7.C14H23NO7.C13H19NO7.C13H19NO5.C12H19NO5.C11H15NO6/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2;1-14(2,3)22-13(19)8-15(4)10(16)9-21-12(18)7-6-11(17)20-5;1-9(2)21-13(18)8-15(4)14(19)10(3)22-12(17)7-6-11(16)20-5;1-11(22-13(17)6-5-12(16)21-4)14(18)15(7-9-19-2)8-10-20-3;1-9(2)21-13(18)7-14(3)10(15)8-20-12(17)6-5-11(16)19-4;1-10(13(17)14-8-4-3-5-9-14)19-12(16)7-6-11(15)18-2;1-5-13(6-2)12(16)9(3)18-11(15)8-7-10(14)17-4;1-8(13)6-12(2)9(14)7-18-11(16)5-4-10(15)17-3/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3;6-7H,8-9H2,1-5H3;6-7,9-10H,8H2,1-5H3;5-6,11H,7-10H2,1-4H3;5-6,9H,7-8H2,1-4H3;6-7,10H,3-5,8-9H2,1-2H3;7-9H,5-6H2,1-4H3;4-5H,6-7H2,1-3H3/b11-10+;10-9+;2*7-6+;2*6-5+;7-6+;8-7+;5-4+/t;;;;11-;;10-;9-;/m....0.01./s1.
What are the key properties of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate?
4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate has a molecular weight of 2773.86 g/mol, XLogP of 2.13, 64 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[1-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]-1-oxopropan-2-yl] (E)-but-2-enedioate;1-O-methyl 4-O-[2-[methyl(2-oxopropyl)amino]-2-oxoethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 157105067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).