(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate

C24H26N4O8 — CID 137217303

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate
SMILESCC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)OC3CC(=O)N(O)C3=O)cc2)c1
InChIInChI=1S/C24H26N4O8/c1-24(2,3)36-23(33)25-11-10-14-4-9-18(29)17(12-14)27-26-16-7-5-15(6-8-16)22(32)35-19-13-20(30)28(34)21(19)31/h4-9,12,19,29,34H,10-11,13H2,1-3H3,(H,25,33)/b27-26+
InChIKeyGXIIBYWFKJIROG-CYYJNZCTSA-N
MW498.49 g/mol
LogP3.55
Rot. Bonds7

About (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate

(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate (PubChem CID 137217303) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate
PubChem CID137217303
Molecular FormulaC24H26N4O8
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate
SMILESCC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)OC3CC(=O)N(O)C3=O)cc2)c1
InChIInChI=1S/C24H26N4O8/c1-24(2,3)36-23(33)25-11-10-14-4-9-18(29)17(12-14)27-26-16-7-5-15(6-8-16)22(32)35-19-13-20(30)28(34)21(19)31/h4-9,12,19,29,34H,10-11,13H2,1-3H3,(H,25,33)/b27-26+
InChIKeyGXIIBYWFKJIROG-CYYJNZCTSA-N
XLogP3.55
TPSA167.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate
CID 139444760
4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid
CID 146433512
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
tert-butyl N-[2-[3-[[4-[2-[2-[2-[2-[2-[2-[3-[5-[2-[(3-carbamoylbenzoyl)amino]benzimidazol-1-yl]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate;methyl 3-[[1-[5-[3-[2-[2-[2-[2-[2-[2-[[4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 161475620
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
CID 91506773
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate (CID 137217303) is (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate is CC(C)(C)OC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)OC3CC(=O)N(O)C3=O)cc2)c1.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate?
The InChIKey is GXIIBYWFKJIROG-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H26N4O8/c1-24(2,3)36-23(33)25-11-10-14-4-9-18(29)17(12-14)27-26-16-7-5-15(6-8-16)22(32)35-19-13-20(30)28(34)21(19)31/h4-9,12,19,29,34H,10-11,13H2,1-3H3,(H,25,33)/b27-26+.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate?
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate has a molecular weight of 498.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 137217303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).