[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate

C34H42N2O8 — CID 123798274

IUPAC[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate
SMILESCOc1cc(/C=C/C(=O)C2CCC/C(=C\c3ccc(OC(=O)C(N)C(C)C)c(CO)c3)C2=O)ccc1OC(=O)C(N)C(C)C
InChIInChI=1S/C34H42N2O8/c1-19(2)30(35)33(40)43-27-13-11-22(16-24(27)18-37)15-23-7-6-8-25(32(23)39)26(38)12-9-21-10-14-28(29(17-21)42-5)44-34(41)31(36)20(3)4/h9-17,19-20,25,30-31,37H,6-8,18,35-36H2,1-5H3/b12-9+,23-15+
InChIKeyPOQRPMGJACTAFA-KKTPBOSZSA-N
MW606.72 g/mol
LogP4.00
Rot. Bonds12

About [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate

[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate (PubChem CID 123798274) has the molecular formula C34H42N2O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate
PubChem CID123798274
Molecular FormulaC34H42N2O8
Molecular Weight606.72 g/mol
Exact Mass606.29
IUPAC Name[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate
SMILESCOc1cc(/C=C/C(=O)C2CCC/C(=C\c3ccc(OC(=O)C(N)C(C)C)c(CO)c3)C2=O)ccc1OC(=O)C(N)C(C)C
InChIInChI=1S/C34H42N2O8/c1-19(2)30(35)33(40)43-27-13-11-22(16-24(27)18-37)15-23-7-6-8-25(32(23)39)26(38)12-9-21-10-14-28(29(17-21)42-5)44-34(41)31(36)20(3)4/h9-17,19-20,25,30-31,37H,6-8,18,35-36H2,1-5H3/b12-9+,23-15+
InChIKeyPOQRPMGJACTAFA-KKTPBOSZSA-N
XLogP4.00
TPSA168.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

[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
[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate
CID 66742305
[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 77389618
1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate
CID 91546106
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-amino-3-methylbutanoate
CID 25111343
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
CID 9028988
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
(2E)-2-benzylidene-5-[(E)-3-phenylprop-2-enoyl]cyclopentan-1-one
CID 13468366
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate
CID 134452184

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate (CID 123798274) is [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate is COc1cc(/C=C/C(=O)C2CCC/C(=C\c3ccc(OC(=O)C(N)C(C)C)c(CO)c3)C2=O)ccc1OC(=O)C(N)C(C)C.
What is the InChIKey of [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate?
The InChIKey is POQRPMGJACTAFA-KKTPBOSZSA-N. The full InChI is InChI=1S/C34H42N2O8/c1-19(2)30(35)33(40)43-27-13-11-22(16-24(27)18-37)15-23-7-6-8-25(32(23)39)26(38)12-9-21-10-14-28(29(17-21)42-5)44-34(41)31(36)20(3)4/h9-17,19-20,25,30-31,37H,6-8,18,35-36H2,1-5H3/b12-9+,23-15+.
What are the key properties of [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate?
[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate has a molecular weight of 606.72 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 123798274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).