ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate

C32H35N3O4 — CID 147282285

IUPACethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@@H](CC(C)C)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C32H35N3O4/c1-4-38-30(37)12-8-11-29(36)24-17-19-27(20-18-24)33-28(21-22(2)3)23-13-15-26(16-14-23)32-35-34-31(39-32)25-9-6-5-7-10-25/h5-7,9-10,13-20,22,28,33H,4,8,11-12,21H2,1-3H3/t28-/m0/s1
InChIKeyCSNUOTJAKDOQNM-NDEPHWFRSA-N
MW525.65 g/mol
LogP7.52
Rot. Bonds13

About ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate

ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate (PubChem CID 147282285) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
PubChem CID147282285
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Nameethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@@H](CC(C)C)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C32H35N3O4/c1-4-38-30(37)12-8-11-29(36)24-17-19-27(20-18-24)33-28(21-22(2)3)23-13-15-26(16-14-23)32-35-34-31(39-32)25-9-6-5-7-10-25/h5-7,9-10,13-20,22,28,33H,4,8,11-12,21H2,1-3H3/t28-/m0/s1
InChIKeyCSNUOTJAKDOQNM-NDEPHWFRSA-N
XLogP7.52
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 158294468
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
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 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724
ethyl 5-[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]hexan-2-yl]amino]phenyl]-5-oxopentanoate
CID 158843509
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
CID 92707756
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate
CID 172760706

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate (CID 147282285) is ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(N[C@@H](CC(C)C)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate?
The InChIKey is CSNUOTJAKDOQNM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-4-38-30(37)12-8-11-29(36)24-17-19-27(20-18-24)33-28(21-22(2)3)23-13-15-26(16-14-23)32-35-34-31(39-32)25-9-6-5-7-10-25/h5-7,9-10,13-20,22,28,33H,4,8,11-12,21H2,1-3H3/t28-/m0/s1.
What are the key properties of ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate?
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate has a molecular weight of 525.65 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate is sourced from PubChem (CID 147282285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).