methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate

C36H43N5O6 — CID 158214242

IUPACmethyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate
SMILESCCC(CCC(CCC(C)C(=O)OC)C(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(C)O)c1)c1ccccc1
InChIInChI=1S/C36H43N5O6/c1-5-25(26-11-7-6-8-12-26)19-20-27(18-17-23(2)36(46)47-4)34(44)38-29-14-10-15-30(22-29)39-35(45)32(24(3)42)41-40-31-16-9-13-28(21-31)33(37)43/h6-16,21-23,25,27,42H,5,17-20H2,1-4H3,(H2,37,43)(H,38,44)(H,39,45)/b32-24?,41-40+
InChIKeyAYMOGMSLBSSSMS-HQVGIKPASA-N
MW641.77 g/mol
LogP7.42
Rot. Bonds16

About methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate

methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate (PubChem CID 158214242) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate.

Molecular Properties

Compound Namemethyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate
PubChem CID158214242
Molecular FormulaC36H43N5O6
Molecular Weight641.77 g/mol
Exact Mass641.32
IUPAC Namemethyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate
SMILESCCC(CCC(CCC(C)C(=O)OC)C(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(C)O)c1)c1ccccc1
InChIInChI=1S/C36H43N5O6/c1-5-25(26-11-7-6-8-12-26)19-20-27(18-17-23(2)36(46)47-4)34(44)38-29-14-10-15-30(22-29)39-35(45)32(24(3)42)41-40-31-16-9-13-28(21-31)33(37)43/h6-16,21-23,25,27,42H,5,17-20H2,1-4H3,(H2,37,43)(H,38,44)(H,39,45)/b32-24?,41-40+
InChIKeyAYMOGMSLBSSSMS-HQVGIKPASA-N
XLogP7.42
TPSA172.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate with MolForge

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Related Compounds

3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
CID 158071735
2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid
CID 159734029
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 123363192
2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane
CID 159577783
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 136864612
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
3-(2-aminopropanoylamino)benzamide
CID 61258270
3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide
CID 154008052
(2R)-N-(3-acetylphenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 2621450

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate?
The IUPAC name of methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate (CID 158214242) is methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate.
What is the SMILES notation for methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate?
The canonical SMILES for methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate is CCC(CCC(CCC(C)C(=O)OC)C(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(C)O)c1)c1ccccc1.
What is the InChIKey of methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate?
The InChIKey is AYMOGMSLBSSSMS-HQVGIKPASA-N. The full InChI is InChI=1S/C36H43N5O6/c1-5-25(26-11-7-6-8-12-26)19-20-27(18-17-23(2)36(46)47-4)34(44)38-29-14-10-15-30(22-29)39-35(45)32(24(3)42)41-40-31-16-9-13-28(21-31)33(37)43/h6-16,21-23,25,27,42H,5,17-20H2,1-4H3,(H2,37,43)(H,38,44)(H,39,45)/b32-24?,41-40+.
What are the key properties of methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate?
methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate has a molecular weight of 641.77 g/mol, XLogP of 7.42, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate is sourced from PubChem (CID 158214242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).