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

C31H34N4O4 — CID 172704331

IUPACethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1ccc(NCCC(C)Cc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C31H34N4O4/c1-4-38-31(37)22(3)33-28(36)24-14-16-27(17-15-24)32-19-18-21(2)20-23-10-12-26(13-11-23)30-35-34-29(39-30)25-8-6-5-7-9-25/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,36)/t21?,22-/m1/s1
InChIKeyDJNOZUYZMUMTNY-FOIFJWKZSA-N
MW526.64 g/mol
LogP5.77
Rot. Bonds12

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

ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate (PubChem CID 172704331) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate
PubChem CID172704331
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Nameethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1ccc(NCCC(C)Cc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C31H34N4O4/c1-4-38-31(37)22(3)33-28(36)24-14-16-27(17-15-24)32-19-18-21(2)20-23-10-12-26(13-11-23)30-35-34-29(39-30)25-8-6-5-7-9-25/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,36)/t21?,22-/m1/s1
InChIKeyDJNOZUYZMUMTNY-FOIFJWKZSA-N
XLogP5.77
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.77
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
ethyl (2S)-2-[[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]benzoyl]amino]propanoate
CID 172696608
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2S)-2-benzamidopropanoate
CID 7571891
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
ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
CID 119806767
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-(propylamino)benzoyl]amino]propanoyl]amino]propanoic acid
CID 174522397
N-(2-methoxyethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605172
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-pentan-3-ylbenzamide
CID 17495617
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
CID 174508075

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate (CID 172704331) is ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)c1ccc(NCCC(C)Cc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate?
The InChIKey is DJNOZUYZMUMTNY-FOIFJWKZSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-4-38-31(37)22(3)33-28(36)24-14-16-27(17-15-24)32-19-18-21(2)20-23-10-12-26(13-11-23)30-35-34-29(39-30)25-8-6-5-7-9-25/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,36)/t21?,22-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate?
ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate has a molecular weight of 526.64 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-[[3-methyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]butyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 172704331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).