ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate

C26H29F3N4O4 — CID 172696608

IUPACethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
SMILESCCCCC(Nc1ccc(C(=O)N[C@@H](C)C(=O)OCC)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C26H29F3N4O4/c1-4-6-7-21(17-8-10-19(11-9-17)23-32-33-25(37-23)26(27,28)29)31-20-14-12-18(13-15-20)22(34)30-16(3)24(35)36-5-2/h8-16,21,31H,4-7H2,1-3H3,(H,30,34)/t16-,21?/m0/s1
InChIKeyCKCLGZITYUOTQG-BJQOMGFOSA-N
MW518.54 g/mol
LogP5.78
Rot. Bonds11

About ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate

ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate (PubChem CID 172696608) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
PubChem CID172696608
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Nameethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
SMILESCCCCC(Nc1ccc(C(=O)N[C@@H](C)C(=O)OCC)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C26H29F3N4O4/c1-4-6-7-21(17-8-10-19(11-9-17)23-32-33-25(37-23)26(27,28)29)31-20-14-12-18(13-15-20)22(34)30-16(3)24(35)36-5-2/h8-16,21,31H,4-7H2,1-3H3,(H,30,34)/t16-,21?/m0/s1
InChIKeyCKCLGZITYUOTQG-BJQOMGFOSA-N
XLogP5.78
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate
CID 172760706
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
(2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 172847930
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
CID 146236840
ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate
CID 172704331
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
5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
CID 158996953
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 139473568
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
CID 147282285

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate (CID 172696608) is ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate is CCCCC(Nc1ccc(C(=O)N[C@@H](C)C(=O)OCC)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate?
The InChIKey is CKCLGZITYUOTQG-BJQOMGFOSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-4-6-7-21(17-8-10-19(11-9-17)23-32-33-25(37-23)26(27,28)29)31-20-14-12-18(13-15-20)22(34)30-16(3)24(35)36-5-2/h8-16,21,31H,4-7H2,1-3H3,(H,30,34)/t16-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate?
ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate has a molecular weight of 518.54 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 172696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).