2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate

C56H62N6O12 — CID 140629223

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(N)=C/c1ccc(N(C)C2CC(N(C)c3ccc(/C=C(\C#N)C(=O)OCCOC(=O)C(=C)C)cc3)CC(N(C)c3ccc(/C=C(\C#N)C(=O)OCCOC(=O)C(=C)C)cc3)C2)cc1
InChIInChI=1S/C56H62N6O12/c1-36(2)51(63)69-22-25-72-54(66)42(34-57)28-39-10-16-44(17-11-39)60(7)47-31-48(61(8)45-18-12-40(13-19-45)29-43(35-58)55(67)73-26-23-70-52(64)37(3)4)33-49(32-47)62(9)46-20-14-41(15-21-46)30-50(59)56(68)74-27-24-71-53(65)38(5)6/h10-21,28-30,47-49H,1,3,5,22-27,31-33,59H2,2,4,6-9H3/b42-28+,43-29+,50-30-
InChIKeyGOZSKPQKQPBSKT-MLMVDKGASA-N
MW1011.14 g/mol
LogP6.79
Rot. Bonds24

About 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate

2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate (PubChem CID 140629223) has the molecular formula C56H62N6O12 and a molecular weight of 1011.14 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate
PubChem CID140629223
Molecular FormulaC56H62N6O12
Molecular Weight1011.14 g/mol
Exact Mass1010.44
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(N)=C/c1ccc(N(C)C2CC(N(C)c3ccc(/C=C(\C#N)C(=O)OCCOC(=O)C(=C)C)cc3)CC(N(C)c3ccc(/C=C(\C#N)C(=O)OCCOC(=O)C(=C)C)cc3)C2)cc1
InChIInChI=1S/C56H62N6O12/c1-36(2)51(63)69-22-25-72-54(66)42(34-57)28-39-10-16-44(17-11-39)60(7)47-31-48(61(8)45-18-12-40(13-19-45)29-43(35-58)55(67)73-26-23-70-52(64)37(3)4)33-49(32-47)62(9)46-20-14-41(15-21-46)30-50(59)56(68)74-27-24-71-53(65)38(5)6/h10-21,28-30,47-49H,1,3,5,22-27,31-33,59H2,2,4,6-9H3/b42-28+,43-29+,50-30-
InChIKeyGOZSKPQKQPBSKT-MLMVDKGASA-N
XLogP6.79
TPSA241.12 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.14
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]prop-2-enoate
CID 53246564
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7488682
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 20702930

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate (CID 140629223) is 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate is C=C(C)C(=O)OCCOC(=O)/C(N)=C/c1ccc(N(C)C2CC(N(C)c3ccc(/C=C(\C#N)C(=O)OCCOC(=O)C(=C)C)cc3)CC(N(C)c3ccc(/C=C(\C#N)C(=O)OCCOC(=O)C(=C)C)cc3)C2)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is GOZSKPQKQPBSKT-MLMVDKGASA-N. The full InChI is InChI=1S/C56H62N6O12/c1-36(2)51(63)69-22-25-72-54(66)42(34-57)28-39-10-16-44(17-11-39)60(7)47-31-48(61(8)45-18-12-40(13-19-45)29-43(35-58)55(67)73-26-23-70-52(64)37(3)4)33-49(32-47)62(9)46-20-14-41(15-21-46)30-50(59)56(68)74-27-24-71-53(65)38(5)6/h10-21,28-30,47-49H,1,3,5,22-27,31-33,59H2,2,4,6-9H3/b42-28+,43-29+,50-30-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 1011.14 g/mol, XLogP of 6.79, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 140629223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).