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

C28H30N4O5 — CID 50923275

IUPAC(3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESCCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C28H30N4O5/c1-2-7-22-24(30-36-25(22)19-8-4-3-5-9-19)27-29-26(31-37-27)20-13-11-18(12-14-20)23(33)17-32-15-6-10-21(16-32)28(34)35/h3-5,8-9,11-14,21,23,33H,2,6-7,10,15-17H2,1H3,(H,34,35)/t21-,23?/m0/s1
InChIKeySXEARXGUIYUIFF-BBQAJUCSSA-N
MW502.57 g/mol
LogP4.84
Rot. Bonds9

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

(3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 50923275) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
PubChem CID50923275
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESCCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C28H30N4O5/c1-2-7-22-24(30-36-25(22)19-8-4-3-5-9-19)27-29-26(31-37-27)20-13-11-18(12-14-20)23(33)17-32-15-6-10-21(16-32)28(34)35/h3-5,8-9,11-14,21,23,33H,2,6-7,10,15-17H2,1H3,(H,34,35)/t21-,23?/m0/s1
InChIKeySXEARXGUIYUIFF-BBQAJUCSSA-N
XLogP4.84
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (CID 50923275) is (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1.
What is the InChIKey of (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is SXEARXGUIYUIFF-BBQAJUCSSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-2-7-22-24(30-36-25(22)19-8-4-3-5-9-19)27-29-26(31-37-27)20-13-11-18(12-14-20)23(33)17-32-15-6-10-21(16-32)28(34)35/h3-5,8-9,11-14,21,23,33H,2,6-7,10,15-17H2,1H3,(H,34,35)/t21-,23?/m0/s1.
What are the key properties of (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
(3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50923275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).