(4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid

C28H27N3O5 — CID 56670132

IUPAC(4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid
SMILESCOc1ccc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C28H27N3O5/c1-35-23-14-7-19(8-15-23)9-17-25-30-31-28(36-25)24(16-18-26(32)33)29-27(34)22-12-10-21(11-13-22)20-5-3-2-4-6-20/h2-8,10-15,24H,9,16-18H2,1H3,(H,29,34)(H,32,33)/t24-/m0/s1
InChIKeySFNUBYCWDXOCLE-DEOSSOPVSA-N
MW485.54 g/mol
LogP4.87
Rot. Bonds11

About (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid

(4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid (PubChem CID 56670132) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid
PubChem CID56670132
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid
SMILESCOc1ccc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C28H27N3O5/c1-35-23-14-7-19(8-15-23)9-17-25-30-31-28(36-25)24(16-18-26(32)33)29-27(34)22-12-10-21(11-13-22)20-5-3-2-4-6-20/h2-8,10-15,24H,9,16-18H2,1H3,(H,29,34)(H,32,33)/t24-/m0/s1
InChIKeySFNUBYCWDXOCLE-DEOSSOPVSA-N
XLogP4.87
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.87
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-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid?
The IUPAC name of (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid (CID 56670132) is (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid?
The canonical SMILES for (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid is COc1ccc(CCc2nnc([C@H](CCC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1.
What is the InChIKey of (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid?
The InChIKey is SFNUBYCWDXOCLE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-35-23-14-7-19(8-15-23)9-17-25-30-31-28(36-25)24(16-18-26(32)33)29-27(34)22-12-10-21(11-13-22)20-5-3-2-4-6-20/h2-8,10-15,24H,9,16-18H2,1H3,(H,29,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid?
(4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-[(4-phenylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 56670132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).