3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide

C36H43N5O5 — CID 158071735

IUPAC3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
SMILESCCC(CCC(CCC(C)C(C)=O)C(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(C)O)c1)c1ccccc1
InChIInChI=1S/C36H43N5O5/c1-5-26(27-11-7-6-8-12-27)19-20-28(18-17-23(2)24(3)42)35(45)38-30-14-10-15-31(22-30)39-36(46)33(25(4)43)41-40-32-16-9-13-29(21-32)34(37)44/h6-16,21-23,26,28,43H,5,17-20H2,1-4H3,(H2,37,44)(H,38,45)(H,39,46)/b33-25?,41-40+
InChIKeyJZOJBMPTGSUAIA-CREGVMHNSA-N
MW625.77 g/mol
LogP7.83
Rot. Bonds16

About 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide

3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide (PubChem CID 158071735) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide.

Molecular Properties

Compound Name3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
PubChem CID158071735
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Name3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
SMILESCCC(CCC(CCC(C)C(C)=O)C(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(C)O)c1)c1ccccc1
InChIInChI=1S/C36H43N5O5/c1-5-26(27-11-7-6-8-12-27)19-20-28(18-17-23(2)24(3)42)35(45)38-30-14-10-15-31(22-30)39-36(46)33(25(4)43)41-40-32-16-9-13-29(21-32)34(37)44/h6-16,21-23,26,28,43H,5,17-20H2,1-4H3,(H2,37,44)(H,38,45)(H,39,46)/b33-25?,41-40+
InChIKeyJZOJBMPTGSUAIA-CREGVMHNSA-N
XLogP7.83
TPSA163.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate
CID 158214242
3-[[1-[3-[(2,2-dimethyl-4-phenylpentanoyl)amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 123363192
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
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-[[1,3-dioxo-1-[3-(prop-2-enoylamino)anilino]butan-2-yl]diazenyl]benzamide
CID 123447137
ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 136864612
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
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
3-[(2-chloro-2-phenylacetyl)amino]benzamide
CID 43346587
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide?
The IUPAC name of 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) is 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide.
What is the SMILES notation for 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide?
The canonical SMILES for 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide is CCC(CCC(CCC(C)C(C)=O)C(=O)Nc1cccc(NC(=O)C(/N=N/c2cccc(C(N)=O)c2)=C(C)O)c1)c1ccccc1.
What is the InChIKey of 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide?
The InChIKey is JZOJBMPTGSUAIA-CREGVMHNSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-5-26(27-11-7-6-8-12-27)19-20-28(18-17-23(2)24(3)42)35(45)38-30-14-10-15-31(22-30)39-36(46)33(25(4)43)41-40-32-16-9-13-29(21-32)34(37)44/h6-16,21-23,26,28,43H,5,17-20H2,1-4H3,(H2,37,44)(H,38,45)(H,39,46)/b33-25?,41-40+.
What are the key properties of 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide?
3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide has a molecular weight of 625.77 g/mol, XLogP of 7.83, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide is sourced from PubChem (CID 158071735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).