(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate

C22H21N3O6 — CID 58932113

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(CCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H21N3O6/c1-2-3-6-18(26)17(14-23)22(30)24-16-10-8-15(9-11-16)5-4-7-21(29)31-25-19(27)12-13-20(25)28/h1,8-11,26H,3-7,12-13H2,(H,24,30)/b18-17-
InChIKeyYZSILVQAFWLFSR-ZCXUNETKSA-N
MW423.43 g/mol
LogP2.30
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate (PubChem CID 58932113) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate
PubChem CID58932113
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(CCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H21N3O6/c1-2-3-6-18(26)17(14-23)22(30)24-16-10-8-15(9-11-16)5-4-7-21(29)31-25-19(27)12-13-20(25)28/h1,8-11,26H,3-7,12-13H2,(H,24,30)/b18-17-
InChIKeyYZSILVQAFWLFSR-ZCXUNETKSA-N
XLogP2.30
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate with MolForge

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Related Compounds

(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
CID 58918775
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
CID 173170652
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid
CID 14858795
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide
CID 143506265
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate (CID 58932113) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate is C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(CCCC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate?
The InChIKey is YZSILVQAFWLFSR-ZCXUNETKSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-3-6-18(26)17(14-23)22(30)24-16-10-8-15(9-11-16)5-4-7-21(29)31-25-19(27)12-13-20(25)28/h1,8-11,26H,3-7,12-13H2,(H,24,30)/b18-17-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate has a molecular weight of 423.43 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenyl]butanoate is sourced from PubChem (CID 58932113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).