3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid

C29H29FN4O4 — CID 146236698

IUPAC3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C29H29FN4O4/c1-3-18(2)26(32-24-14-10-20(11-15-24)27(37)31-17-16-25(35)36)19-4-6-21(7-5-19)28-33-34-29(38-28)22-8-12-23(30)13-9-22/h4-15,18,26,32H,3,16-17H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyMWGPCGWMSJGEBQ-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.95
Rot. Bonds11

About 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146236698) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
PubChem CID146236698
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C29H29FN4O4/c1-3-18(2)26(32-24-14-10-20(11-15-24)27(37)31-17-16-25(35)36)19-4-6-21(7-5-19)28-33-34-29(38-28)22-8-12-23(30)13-9-22/h4-15,18,26,32H,3,16-17H2,1-2H3,(H,31,37)(H,35,36)
InChIKeyMWGPCGWMSJGEBQ-UHFFFAOYSA-N
XLogP5.95
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224462
3-[[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224456
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
4-[[2-methyl-1-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]-N-propylbenzamide
CID 166932570

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid (CID 146236698) is 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid is CCC(C)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is MWGPCGWMSJGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-3-18(2)26(32-24-14-10-20(11-15-24)27(37)31-17-16-25(35)36)19-4-6-21(7-5-19)28-33-34-29(38-28)22-8-12-23(30)13-9-22/h4-15,18,26,32H,3,16-17H2,1-2H3,(H,31,37)(H,35,36).
What are the key properties of 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 516.57 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146236698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).