propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate

C25H28N4O7 — CID 46578504

IUPACpropan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCCOc1ccc(-c2noc(CCC(=O)NC(CC(=O)OC(C)C)c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C25H28N4O7/c1-4-34-18-11-9-17(10-12-18)25-27-23(36-28-25)14-13-22(30)26-20(15-24(31)35-16(2)3)19-7-5-6-8-21(19)29(32)33/h5-12,16,20H,4,13-15H2,1-3H3,(H,26,30)
InChIKeyCUTOVEZVCSAEBC-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.18
Rot. Bonds12

About propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 46578504) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate
PubChem CID46578504
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Namepropan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCCOc1ccc(-c2noc(CCC(=O)NC(CC(=O)OC(C)C)c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C25H28N4O7/c1-4-34-18-11-9-17(10-12-18)25-27-23(36-28-25)14-13-22(30)26-20(15-24(31)35-16(2)3)19-7-5-6-8-21(19)29(32)33/h5-12,16,20H,4,13-15H2,1-3H3,(H,26,30)
InChIKeyCUTOVEZVCSAEBC-UHFFFAOYSA-N
XLogP4.18
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
CID 55892359
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylbutan-2-yl)propanamide
CID 37133491
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
N-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55570161
N-(1-amino-2,3-dimethylbutan-2-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119606091
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46477015
N'-(2-nitrophenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
CID 55510710
propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649399
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 24688394
N-[2-(tert-butylamino)-2-oxoethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 39638742
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]propanamide
CID 46455974

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate (CID 46578504) is propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate is CCOc1ccc(-c2noc(CCC(=O)NC(CC(=O)OC(C)C)c3ccccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is CUTOVEZVCSAEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-4-34-18-11-9-17(10-12-18)25-27-23(36-28-25)14-13-22(30)26-20(15-24(31)35-16(2)3)19-7-5-6-8-21(19)29(32)33/h5-12,16,20H,4,13-15H2,1-3H3,(H,26,30).
What are the key properties of propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 496.52 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 46578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).