(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane

C32H36N2O5 — CID 160923024

IUPAC(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane
SMILESC.Cc1nc(CCOc2ccc([C@H]3CC[C@H](C(=O)O)N3Cc3ccc(Oc4ccccc4)cc3)cc2)c(C)o1
InChIInChI=1S/C31H32N2O5.CH4/c1-21-28(32-22(2)37-21)18-19-36-25-14-10-24(11-15-25)29-16-17-30(31(34)35)33(29)20-23-8-12-27(13-9-23)38-26-6-4-3-5-7-26;/h3-15,29-30H,16-20H2,1-2H3,(H,34,35);1H4/t29-,30-;/m1./s1
InChIKeySSGVWKKJKIGYJZ-GAQUOPITSA-N
MW528.65 g/mol
LogP7.13
Rot. Bonds10

About (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane

(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane (PubChem CID 160923024) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane.

Molecular Properties

Compound Name(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane
PubChem CID160923024
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane
SMILESC.Cc1nc(CCOc2ccc([C@H]3CC[C@H](C(=O)O)N3Cc3ccc(Oc4ccccc4)cc3)cc2)c(C)o1
InChIInChI=1S/C31H32N2O5.CH4/c1-21-28(32-22(2)37-21)18-19-36-25-14-10-24(11-15-25)29-16-17-30(31(34)35)33(29)20-23-8-12-27(13-9-23)38-26-6-4-3-5-7-26;/h3-15,29-30H,16-20H2,1-2H3,(H,34,35);1H4/t29-,30-;/m1./s1
InChIKeySSGVWKKJKIGYJZ-GAQUOPITSA-N
XLogP7.13
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5R)-5-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 58697840
7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid
CID 21051427
(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 59835721
(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate
CID 58697795
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957
(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 89010284
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 25070592
2,5-dimethyl-4-[2-[4-[(2S,5R)-5-methylpyrrolidin-2-yl]phenoxy]ethyl]-1,3-oxazole
CID 58697819
(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
CID 58693750
(4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 21051411
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
3-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4,5-dihydrotriazole-4-carboxylic acid
CID 90730652

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane?
The IUPAC name of (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane (CID 160923024) is (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane.
What is the SMILES notation for (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane?
The canonical SMILES for (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane is C.Cc1nc(CCOc2ccc([C@H]3CC[C@H](C(=O)O)N3Cc3ccc(Oc4ccccc4)cc3)cc2)c(C)o1.
What is the InChIKey of (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane?
The InChIKey is SSGVWKKJKIGYJZ-GAQUOPITSA-N. The full InChI is InChI=1S/C31H32N2O5.CH4/c1-21-28(32-22(2)37-21)18-19-36-25-14-10-24(11-15-25)29-16-17-30(31(34)35)33(29)20-23-8-12-27(13-9-23)38-26-6-4-3-5-7-26;/h3-15,29-30H,16-20H2,1-2H3,(H,34,35);1H4/t29-,30-;/m1./s1.
What are the key properties of (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane?
(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane has a molecular weight of 528.65 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane is sourced from PubChem (CID 160923024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).