(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole

C53H57N3O6 — CID 159555897

IUPAC(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
SMILESCCCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C32H34N2O4.C21H23NO2/c1-23-30(33-31(38-23)26-12-6-3-7-13-26)17-18-37-28-14-8-11-24(19-28)15-16-27-21-34(22-29(27)32(35)36)20-25-9-4-2-5-10-25;1-3-8-17-9-7-12-19(15-17)23-14-13-20-16(2)24-21(22-20)18-10-5-4-6-11-18/h2-14,19,27,29H,15-18,20-22H2,1H3,(H,35,36);4-7,9-12,15H,3,8,13-14H2,1-2H3/t27-,29+;/m1./s1
InChIKeyMFZGSDJJKMRAOP-KIIRSEDSSA-N
MW832.05 g/mol
LogP11.26
Rot. Bonds18

About (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole

(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole (PubChem CID 159555897) has the molecular formula C53H57N3O6 and a molecular weight of 832.05 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
PubChem CID159555897
Molecular FormulaC53H57N3O6
Molecular Weight832.05 g/mol
Exact Mass831.42
IUPAC Name(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
SMILESCCCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C32H34N2O4.C21H23NO2/c1-23-30(33-31(38-23)26-12-6-3-7-13-26)17-18-37-28-14-8-11-24(19-28)15-16-27-21-34(22-29(27)32(35)36)20-25-9-4-2-5-10-25;1-3-8-17-9-7-12-19(15-17)23-14-13-20-16(2)24-21(22-20)18-10-5-4-6-11-18/h2-14,19,27,29H,15-18,20-22H2,1H3,(H,35,36);4-7,9-12,15H,3,8,13-14H2,1-2H3/t27-,29+;/m1./s1
InChIKeyMFZGSDJJKMRAOP-KIIRSEDSSA-N
XLogP11.26
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.05
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole with MolForge

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Related Compounds

(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
(3S,4S)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 71148902
(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate
CID 160955010
[(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 58977597
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
CID 22087545
4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol
CID 159590366
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169424147
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole?
The IUPAC name of (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole (CID 159555897) is (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole?
The canonical SMILES for (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole is CCCc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole?
The InChIKey is MFZGSDJJKMRAOP-KIIRSEDSSA-N. The full InChI is InChI=1S/C32H34N2O4.C21H23NO2/c1-23-30(33-31(38-23)26-12-6-3-7-13-26)17-18-37-28-14-8-11-24(19-28)15-16-27-21-34(22-29(27)32(35)36)20-25-9-4-2-5-10-25;1-3-8-17-9-7-12-19(15-17)23-14-13-20-16(2)24-21(22-20)18-10-5-4-6-11-18/h2-14,19,27,29H,15-18,20-22H2,1H3,(H,35,36);4-7,9-12,15H,3,8,13-14H2,1-2H3/t27-,29+;/m1./s1.
What are the key properties of (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole?
(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole has a molecular weight of 832.05 g/mol, XLogP of 11.26, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole is sourced from PubChem (CID 159555897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).