(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide

C35H44N2O7 — CID 142710759

IUPAC(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide
SMILESCCC[C@H](/C(=C\c1ccc(OCOC)c(OC)c1)C(N)=O)C(Cc1ccccc1)C(O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C35H44N2O7/c1-5-9-28(30(34(36)39)21-26-14-17-31(44-23-41-2)32(22-26)43-4)29(20-25-10-7-6-8-11-25)33(38)35(40)37-19-18-24-12-15-27(42-3)16-13-24/h6-8,10-17,21-22,28-29,33,38H,5,9,18-20,23H2,1-4H3,(H2,36,39)(H,37,40)/b30-21+/t28-,29?,33?/m0/s1
InChIKeyUEXYUBUWVZECBH-VCDOIDBASA-N
MW604.74 g/mol
LogP4.55
Rot. Bonds18

About (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide

(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide (PubChem CID 142710759) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide.

Molecular Properties

Compound Name(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide
PubChem CID142710759
Molecular FormulaC35H44N2O7
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide
SMILESCCC[C@H](/C(=C\c1ccc(OCOC)c(OC)c1)C(N)=O)C(Cc1ccccc1)C(O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C35H44N2O7/c1-5-9-28(30(34(36)39)21-26-14-17-31(44-23-41-2)32(22-26)43-4)29(20-25-10-7-6-8-11-25)33(38)35(40)37-19-18-24-12-15-27(42-3)16-13-24/h6-8,10-17,21-22,28-29,33,38H,5,9,18-20,23H2,1-4H3,(H2,36,39)(H,37,40)/b30-21+/t28-,29?,33?/m0/s1
InChIKeyUEXYUBUWVZECBH-VCDOIDBASA-N
XLogP4.55
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.74
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide
CID 142710777
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133236497
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213633
N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
CID 20713096
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide
CID 169425989
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide
CID 54582857
(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide
CID 142702799
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802

Frequently Asked Questions

What is the IUPAC name of (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide?
The IUPAC name of (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide (CID 142710759) is (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide.
What is the SMILES notation for (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide?
The canonical SMILES for (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide is CCC[C@H](/C(=C\c1ccc(OCOC)c(OC)c1)C(N)=O)C(Cc1ccccc1)C(O)C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide?
The InChIKey is UEXYUBUWVZECBH-VCDOIDBASA-N. The full InChI is InChI=1S/C35H44N2O7/c1-5-9-28(30(34(36)39)21-26-14-17-31(44-23-41-2)32(22-26)43-4)29(20-25-10-7-6-8-11-25)33(38)35(40)37-19-18-24-12-15-27(42-3)16-13-24/h6-8,10-17,21-22,28-29,33,38H,5,9,18-20,23H2,1-4H3,(H2,36,39)(H,37,40)/b30-21+/t28-,29?,33?/m0/s1.
What are the key properties of (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide?
(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide has a molecular weight of 604.74 g/mol, XLogP of 4.55, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide is sourced from PubChem (CID 142710759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).