N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C25H26N2O6 — CID 11396766

IUPACN-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESC=C(NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1)C(=O)COc1ccccc1O
InChIInChI=1S/C25H26N2O6/c1-15(2)12-18(27-25(31)23-13-17-8-4-6-10-21(17)33-23)24(30)26-16(3)20(29)14-32-22-11-7-5-9-19(22)28/h4-11,13,15,18,28H,3,12,14H2,1-2H3,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyVMSPNSYNAOXACH-SFHVURJKSA-N
MW450.49 g/mol
LogP3.56
Rot. Bonds10

About N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 11396766) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID11396766
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC NameN-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESC=C(NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1)C(=O)COc1ccccc1O
InChIInChI=1S/C25H26N2O6/c1-15(2)12-18(27-25(31)23-13-17-8-4-6-10-21(17)33-23)24(30)26-16(3)20(29)14-32-22-11-7-5-9-19(22)28/h4-11,13,15,18,28H,3,12,14H2,1-2H3,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyVMSPNSYNAOXACH-SFHVURJKSA-N
XLogP3.56
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide
CID 166768063
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830
N-[5-methyl-2-(3-oxooctan-4-ylamino)hex-1-en-3-yl]-1-benzofuran-2-carboxamide
CID 156865073
N-(1-amino-4-methylpentan-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119585558
N'-[2-(2-methoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 7719982
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid
CID 69000666
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide
CID 9049628

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 11396766) is N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is C=C(NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1)C(=O)COc1ccccc1O.
What is the InChIKey of N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is VMSPNSYNAOXACH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-15(2)12-18(27-25(31)23-13-17-8-4-6-10-21(17)33-23)24(30)26-16(3)20(29)14-32-22-11-7-5-9-19(22)28/h4-11,13,15,18,28H,3,12,14H2,1-2H3,(H,26,30)(H,27,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11396766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).