(4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid

C26H24N4O4 — CID 56683618

IUPAC(4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1nnc(CCc2ccccc2)o1
InChIInChI=1S/C26H24N4O4/c31-24(32)13-11-22(26-30-29-23(34-26)12-6-18-4-2-1-3-5-18)28-25(33)21-9-7-19(8-10-21)20-14-16-27-17-15-20/h1-5,7-10,14-17,22H,6,11-13H2,(H,28,33)(H,31,32)/t22-/m0/s1
InChIKeyRJQUHLGFYOZBML-QFIPXVFZSA-N
MW456.50 g/mol
LogP4.25
Rot. Bonds10

About (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid

(4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid (PubChem CID 56683618) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid
PubChem CID56683618
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name(4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1nnc(CCc2ccccc2)o1
InChIInChI=1S/C26H24N4O4/c31-24(32)13-11-22(26-30-29-23(34-26)12-6-18-4-2-1-3-5-18)28-25(33)21-9-7-19(8-10-21)20-14-16-27-17-15-20/h1-5,7-10,14-17,22H,6,11-13H2,(H,28,33)(H,31,32)/t22-/m0/s1
InChIKeyRJQUHLGFYOZBML-QFIPXVFZSA-N
XLogP4.25
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid?
The IUPAC name of (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid (CID 56683618) is (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1nnc(CCc2ccccc2)o1.
What is the InChIKey of (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid?
The InChIKey is RJQUHLGFYOZBML-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-24(32)13-11-22(26-30-29-23(34-26)12-6-18-4-2-1-3-5-18)28-25(33)21-9-7-19(8-10-21)20-14-16-27-17-15-20/h1-5,7-10,14-17,22H,6,11-13H2,(H,28,33)(H,31,32)/t22-/m0/s1.
What are the key properties of (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid?
(4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-4-[(4-pyridin-4-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 56683618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).