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

C28H30N4O5 — CID 155522973

IUPACcis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCc1c(-c2nc(-c3ccc(C(O)CN[C@@H]4CCC[C@@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C28H30N4O5/c1-2-7-21-24(31-36-25(21)18-8-4-3-5-9-18)27-30-26(32-37-27)19-14-12-17(13-15-19)23(33)16-29-22-11-6-10-20(22)28(34)35/h3-5,8-9,12-15,20,22-23,29,33H,2,6-7,10-11,16H2,1H3,(H,34,35)/t20-,22+,23?/m0/s1
InChIKeyIJBKIJSFUIRJKW-PDOMDSBESA-N
MW502.57 g/mol
LogP4.89
Rot. Bonds10

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

cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 155522973) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid
PubChem CID155522973
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Namecis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCc1c(-c2nc(-c3ccc(C(O)CN[C@@H]4CCC[C@@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
InChIInChI=1S/C28H30N4O5/c1-2-7-21-24(31-36-25(21)18-8-4-3-5-9-18)27-30-26(32-37-27)19-14-12-17(13-15-19)23(33)16-29-22-11-6-10-20(22)28(34)35/h3-5,8-9,12-15,20,22-23,29,33H,2,6-7,10-11,16H2,1H3,(H,34,35)/t20-,22+,23?/m0/s1
InChIKeyIJBKIJSFUIRJKW-PDOMDSBESA-N
XLogP4.89
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid (CID 155522973) is cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid is CCCc1c(-c2nc(-c3ccc(C(O)CN[C@@H]4CCC[C@@H]4C(=O)O)cc3)no2)noc1-c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is IJBKIJSFUIRJKW-PDOMDSBESA-N. The full InChI is InChI=1S/C28H30N4O5/c1-2-7-21-24(31-36-25(21)18-8-4-3-5-9-18)27-30-26(32-37-27)19-14-12-17(13-15-19)23(33)16-29-22-11-6-10-20(22)28(34)35/h3-5,8-9,12-15,20,22-23,29,33H,2,6-7,10-11,16H2,1H3,(H,34,35)/t20-,22+,23?/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-hydroxy-2-[4-[5-(5-phenyl-4-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 155522973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).