2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid

C28H30N4O5 — CID 155527137

About 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid

2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 155527137) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid
• PubChem CID: 155527137
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid
• SMILES: CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1
• InChI: InChI=1S/C28H30N4O5/c1-2-7-22-25(30-36-26(22)19-8-4-3-5-9-19)28-29-27(31-37-28)20-13-11-18(12-14-20)23(33)17-32-15-6-10-21(32)16-24(34)35/h3-5,8-9,11-14,21,23,33H,2,6-7,10,15-17H2,1H3,(H,34,35)/t21?,23-/m1/s1
• InChIKey: NYZZVISKNPNJAD-JFGZAKSSSA-N
• XLogP: 4.98
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid (CID 155527137) is 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid is CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1.

What is the InChIKey of 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid?

The InChIKey is NYZZVISKNPNJAD-JFGZAKSSSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-2-7-22-25(30-36-26(22)19-8-4-3-5-9-19)28-29-27(31-37-28)20-13-11-18(12-14-20)23(33)17-32-15-6-10-21(32)16-24(34)35/h3-5,8-9,11-14,21,23,33H,2,6-7,10,15-17H2,1H3,(H,34,35)/t21?,23-/m1/s1.

What are the key properties of 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid?

2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 155527137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).