methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate

C36H43N3O5 — CID 172686948

IUPACmethyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
SMILESCCCCCCCOc1ccc(-c2nc(-c3ccc([C@](C)(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)OC)cc3)no2)cc1
InChIInChI=1S/C36H43N3O5/c1-7-8-9-10-11-24-43-30-22-16-27(17-23-30)33-37-31(39-44-33)25-12-20-29(21-13-25)36(5,34(41)42-6)38-32(40)26-14-18-28(19-15-26)35(2,3)4/h12-23H,7-11,24H2,1-6H3,(H,38,40)/t36-/m0/s1
InChIKeyBDYBDXGFXFOIQT-BHVANESWSA-N
MW597.76 g/mol
LogP7.87
Rot. Bonds13

About methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate

methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate (PubChem CID 172686948) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
PubChem CID172686948
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC Namemethyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate
SMILESCCCCCCCOc1ccc(-c2nc(-c3ccc([C@](C)(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)OC)cc3)no2)cc1
InChIInChI=1S/C36H43N3O5/c1-7-8-9-10-11-24-43-30-22-16-27(17-23-30)33-37-31(39-44-33)25-12-20-29(21-13-25)36(5,34(41)42-6)38-32(40)26-14-18-28(19-15-26)35(2,3)4/h12-23H,7-11,24H2,1-6H3,(H,38,40)/t36-/m0/s1
InChIKeyBDYBDXGFXFOIQT-BHVANESWSA-N
XLogP7.87
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(4-tert-butylbenzoyl)amino]-4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoate
CID 140611556
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
(2S)-2-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]-3-[4-[3-(4-heptoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanoic acid
CID 155084773
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
methyl 2-[(4-butoxybenzoyl)amino]-2-methylpropanoate
CID 31922159
[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
CID 132607488
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-butoxy-N-tert-butylbenzamide
CID 60643031
[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate (CID 172686948) is methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate is CCCCCCCOc1ccc(-c2nc(-c3ccc([C@](C)(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)OC)cc3)no2)cc1.
What is the InChIKey of methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
The InChIKey is BDYBDXGFXFOIQT-BHVANESWSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-7-8-9-10-11-24-43-30-22-16-27(17-23-30)33-37-31(39-44-33)25-12-20-29(21-13-25)36(5,34(41)42-6)38-32(40)26-14-18-28(19-15-26)35(2,3)4/h12-23H,7-11,24H2,1-6H3,(H,38,40)/t36-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate?
methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate has a molecular weight of 597.76 g/mol, XLogP of 7.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-[5-(4-heptoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 172686948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).