[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate

C36H48N4O6 — CID 46239036

IUPAC[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1cc(/C=C/C(=O)C2CCC/C(=C\c3ccc(N(C)C)c(OC(=O)C(N)C(C)C)c3)C2=O)ccc1N(C)C
InChIInChI=1S/C36H48N4O6/c1-21(2)32(37)35(43)45-30-19-23(12-15-27(30)39(5)6)14-17-29(41)26-11-9-10-25(34(26)42)18-24-13-16-28(40(7)8)31(20-24)46-36(44)33(38)22(3)4/h12-22,26,32-33H,9-11,37-38H2,1-8H3/b17-14+,25-18+
InChIKeyQVNICRQCTOMSEI-BTARTIJZSA-N
MW632.80 g/mol
LogP4.63
Rot. Bonds12

About [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate

[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate (PubChem CID 46239036) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
PubChem CID46239036
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Name[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1cc(/C=C/C(=O)C2CCC/C(=C\c3ccc(N(C)C)c(OC(=O)C(N)C(C)C)c3)C2=O)ccc1N(C)C
InChIInChI=1S/C36H48N4O6/c1-21(2)32(37)35(43)45-30-19-23(12-15-27(30)39(5)6)14-17-29(41)26-11-9-10-25(34(26)42)18-24-13-16-28(40(7)8)31(20-24)46-36(44)33(38)22(3)4/h12-22,26,32-33H,9-11,37-38H2,1-8H3/b17-14+,25-18+
InChIKeyQVNICRQCTOMSEI-BTARTIJZSA-N
XLogP4.63
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,2'-{Methylenebis[(2-methoxy-4,1-phenylene)iminomethylylidene]}dicyclohexanone
CID 2840942
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(2-methylpropoxy)benzoate
CID 10189524
2-(4-methoxycarbonylphenyl)methoxy-4-methyl-N-methylaniline
CID 18791387
[3-(2-Anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate
CID 23137514
[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
CID 46239037
[4-[(E)-3-[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxycyclohexen-1-yl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 46239642
[2-(3-phenylpropanoylamino)phenyl] (2S)-2-aminopropanoate
CID 53907257
Ethyl 4-[7-ethoxy-7-oxo-2-[(2-phenylmethoxyanilino)methyl]heptyl]benzoate
CID 59210572
Ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate
CID 59210828
[5-[3-[3-[[3-(2,6-Diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
CID 66742188
[4-[3-[3-[[4-(Dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate
CID 66742592
[4-[3-[3-[[4-(Dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 66742696

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate (CID 46239036) is [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Oc1cc(/C=C/C(=O)C2CCC/C(=C\c3ccc(N(C)C)c(OC(=O)C(N)C(C)C)c3)C2=O)ccc1N(C)C.
What is the InChIKey of [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate?
The InChIKey is QVNICRQCTOMSEI-BTARTIJZSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-21(2)32(37)35(43)45-30-19-23(12-15-27(30)39(5)6)14-17-29(41)26-11-9-10-25(34(26)42)18-24-13-16-28(40(7)8)31(20-24)46-36(44)33(38)22(3)4/h12-22,26,32-33H,9-11,37-38H2,1-8H3/b17-14+,25-18+.
What are the key properties of [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate?
[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate has a molecular weight of 632.80 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 46239036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).