(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide

C31H34N2O6 — CID 54582857

IUPAC(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide
SMILESCCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C31H34N2O6/c1-3-7-24(18-23-12-15-27(34)28(35)20-23)30(37)33-26(19-22-8-5-4-6-9-22)29(36)31(38)32-17-16-21-10-13-25(39-2)14-11-21/h4-6,8-15,18,20,26,34-35H,3,7,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/b24-18+/t26-/m0/s1
InChIKeyIACGNQPIQKFPAO-INZJWMLVSA-N
MW530.62 g/mol
LogP3.95
Rot. Bonds13

About (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide (PubChem CID 54582857) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide
PubChem CID54582857
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide
SMILESCCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C31H34N2O6/c1-3-7-24(18-23-12-15-27(34)28(35)20-23)30(37)33-26(19-22-8-5-4-6-9-22)29(36)31(38)32-17-16-21-10-13-25(39-2)14-11-21/h4-6,8-15,18,20,26,34-35H,3,7,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/b24-18+/t26-/m0/s1
InChIKeyIACGNQPIQKFPAO-INZJWMLVSA-N
XLogP3.95
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide
CID 169425989
2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide
CID 2377632
2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide
CID 10167086
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
3-(3,4-dihydroxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 112529616
3-(methylamino)-2-oxo-4-phenyl-N-propylbutanamide
CID 23598872
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
ethyl 4-[4-[(2S)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]phenoxy]butanoate
CID 59856323

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide?
The IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide (CID 54582857) is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide.
What is the SMILES notation for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide?
The canonical SMILES for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide is CCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide?
The InChIKey is IACGNQPIQKFPAO-INZJWMLVSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-3-7-24(18-23-12-15-27(34)28(35)20-23)30(37)33-26(19-22-8-5-4-6-9-22)29(36)31(38)32-17-16-21-10-13-25(39-2)14-11-21/h4-6,8-15,18,20,26,34-35H,3,7,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/b24-18+/t26-/m0/s1.
What are the key properties of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide?
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide has a molecular weight of 530.62 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide is sourced from PubChem (CID 54582857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).