tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate

C45H41F3N4O6 — CID 71111624

IUPACtert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(-c4nc(-c5ccc(-c6ccc(C)cc6)cc5)no4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C45H41F3N4O6/c1-28-6-10-30(11-7-28)31-14-16-32(17-15-31)41-50-42(58-51-41)33-12-8-29(9-13-33)26-52(27-40(54)57-44(2,3)4)43(55)34-18-21-36(22-19-34)49-39(53)24-35-20-23-37(56-5)25-38(35)45(46,47)48/h6-23,25H,24,26-27H2,1-5H3,(H,49,53)
InChIKeyPZZTZNYWRYACAJ-UHFFFAOYSA-N
MW790.84 g/mol
LogP9.57
Rot. Bonds12

About tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate

tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate (PubChem CID 71111624) has the molecular formula C45H41F3N4O6 and a molecular weight of 790.84 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate
PubChem CID71111624
Molecular FormulaC45H41F3N4O6
Molecular Weight790.84 g/mol
Exact Mass790.30
IUPAC Nametert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(-c4nc(-c5ccc(-c6ccc(C)cc6)cc5)no4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C45H41F3N4O6/c1-28-6-10-30(11-7-28)31-14-16-32(17-15-31)41-50-42(58-51-41)33-12-8-29(9-13-33)26-52(27-40(54)57-44(2,3)4)43(55)34-18-21-36(22-19-34)49-39(53)24-35-20-23-37(56-5)25-38(35)45(46,47)48/h6-23,25H,24,26-27H2,1-5H3,(H,49,53)
InChIKeyPZZTZNYWRYACAJ-UHFFFAOYSA-N
XLogP9.57
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.84
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{3-Dimethylcarbamoyl-4-[(4'-trifluoromethylbiphenyl-2-carbonyl)amino]phenyl}butanoic acid 4-(3-methyl-[1,2,4]oxadiazol-5-yl)phenyl ester
CID 11628884
2-[3-[3-[[4-(Diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 18349938
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 54023934
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2,3-dihydropyridine-3-carbonyl]amino]propanoic acid
CID 68252655
3-[3-Fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 68594531
2-[Acetyl-[[5-(4-methylphenyl)furan-2-yl]methyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 68594780
(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-propan-2-yloxyphenyl)benzoyl]amino]propanoic acid
CID 68594946
(2R)-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 68601685
Benzyl 2-(5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-((3-(trifluoromethoxy)benzamido)methyl)phenylamino)acetate
CID 69491528
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70046773
2-(4-(2-(4-methoxy-2-(trifluoromethyl)phenyl)acetamido)-N-(4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzyl)benzamido) acetic acid
CID 71076790
2-[4-[[2-(2,6-difluoro-3-methoxyphenyl)acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]anilino]acetic acid
CID 71078158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate (CID 71111624) is tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(-c4nc(-c5ccc(-c6ccc(C)cc6)cc5)no4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate?
The InChIKey is PZZTZNYWRYACAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F3N4O6/c1-28-6-10-30(11-7-28)31-14-16-32(17-15-31)41-50-42(58-51-41)33-12-8-29(9-13-33)26-52(27-40(54)57-44(2,3)4)43(55)34-18-21-36(22-19-34)49-39(53)24-35-20-23-37(56-5)25-38(35)45(46,47)48/h6-23,25H,24,26-27H2,1-5H3,(H,49,53).
What are the key properties of tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate?
tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate has a molecular weight of 790.84 g/mol, XLogP of 9.57, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 71111624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).