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

C30H32N4O4 — CID 146250208

IUPACethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(N[C@H](c2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(C)C)cc1
InChIInChI=1S/C30H32N4O4/c1-4-37-26(35)18-19-31-28(36)22-14-16-25(17-15-22)32-27(20(2)3)21-10-12-24(13-11-21)30-34-33-29(38-30)23-8-6-5-7-9-23/h5-17,20,27,32H,4,18-19H2,1-3H3,(H,31,36)/t27-/m0/s1
InChIKeyZHKHLGXPRXDMJU-MHZLTWQESA-N
MW512.61 g/mol
LogP5.90
Rot. Bonds11

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

ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate (PubChem CID 146250208) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
PubChem CID146250208
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Nameethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(N[C@H](c2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(C)C)cc1
InChIInChI=1S/C30H32N4O4/c1-4-37-26(35)18-19-31-28(36)22-14-16-25(17-15-22)32-27(20(2)3)21-10-12-24(13-11-21)30-34-33-29(38-30)23-8-6-5-7-9-23/h5-17,20,27,32H,4,18-19H2,1-3H3,(H,31,36)/t27-/m0/s1
InChIKeyZHKHLGXPRXDMJU-MHZLTWQESA-N
XLogP5.90
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
ethyl 3-[[4-[1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]butan-2-ylamino]benzoyl]amino]propanoate
CID 172744524
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
ethyl 5-[4-[[(1S)-3-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoate
CID 147282285
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
N-(2-methoxyethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605172
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
CID 146236840
N-[2-[di(propan-2-yl)amino]ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 17480200

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate (CID 146250208) is ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(N[C@H](c2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(C)C)cc1.
What is the InChIKey of ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate?
The InChIKey is ZHKHLGXPRXDMJU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O4/c1-4-37-26(35)18-19-31-28(36)22-14-16-25(17-15-22)32-27(20(2)3)21-10-12-24(13-11-21)30-34-33-29(38-30)23-8-6-5-7-9-23/h5-17,20,27,32H,4,18-19H2,1-3H3,(H,31,36)/t27-/m0/s1.
What are the key properties of ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate?
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate has a molecular weight of 512.61 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 146250208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).