3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid

C28H29N5O4 — CID 146236819

IUPAC3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid
SMILESCCCC[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2noc(-c3ccccn3)n2)cc1
InChIInChI=1S/C28H29N5O4/c1-2-3-6-23(31-22-14-12-21(13-15-22)27(36)30-18-16-25(34)35)19-8-10-20(11-9-19)26-32-28(37-33-26)24-7-4-5-17-29-24/h4-5,7-15,17,23,31H,2-3,6,16,18H2,1H3,(H,30,36)(H,34,35)/t23-/m1/s1
InChIKeyLJNVVTQYSGNGGP-HSZRJFAPSA-N
MW499.57 g/mol
LogP5.35
Rot. Bonds12

About 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146236819) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid
PubChem CID146236819
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid
SMILESCCCC[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2noc(-c3ccccn3)n2)cc1
InChIInChI=1S/C28H29N5O4/c1-2-3-6-23(31-22-14-12-21(13-15-22)27(36)30-18-16-25(34)35)19-8-10-20(11-9-19)26-32-28(37-33-26)24-7-4-5-17-29-24/h4-5,7-15,17,23,31H,2-3,6,16,18H2,1H3,(H,30,36)(H,34,35)/t23-/m1/s1
InChIKeyLJNVVTQYSGNGGP-HSZRJFAPSA-N
XLogP5.35
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
(2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 172847930
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate
CID 172760706
5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
CID 158996953
2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
CID 146236840
ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate
CID 149225443
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
3-[[4-[3-methyl-1-(quinolin-3-ylamino)butyl]benzoyl]amino]propanoic acid
CID 71243807
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid (CID 146236819) is 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid is CCCC[C@@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2noc(-c3ccccn3)n2)cc1.
What is the InChIKey of 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is LJNVVTQYSGNGGP-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-2-3-6-23(31-22-14-12-21(13-15-22)27(36)30-18-16-25(34)35)19-8-10-20(11-9-19)26-32-28(37-33-26)24-7-4-5-17-29-24/h4-5,7-15,17,23,31H,2-3,6,16,18H2,1H3,(H,30,36)(H,34,35)/t23-/m1/s1.
What are the key properties of 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 499.57 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146236819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).