(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

C37H32N2O5 — CID 58697840

IUPAC(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
SMILESCc1oc(-c2ccccc2)nc1C#CCOc1ccc([C@H]2CC[C@H](C(=O)O)N2Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C37H32N2O5/c1-26-33(38-36(43-26)29-9-4-2-5-10-29)13-8-24-42-30-20-16-28(17-21-30)34-22-23-35(37(40)41)39(34)25-27-14-18-32(19-15-27)44-31-11-6-3-7-12-31/h2-7,9-12,14-21,34-35H,22-25H2,1H3,(H,40,41)/t34-,35-/m1/s1
InChIKeyYCKWSROIMVQMGB-VSJLXWSYSA-N
MW584.67 g/mol
LogP7.66
Rot. Bonds9

About (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

(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 (PubChem CID 58697840) has the molecular formula C37H32N2O5 and a molecular weight of 584.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58697840
Molecular FormulaC37H32N2O5
Molecular Weight584.67 g/mol
Exact Mass584.23
IUPAC Name(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
SMILESCc1oc(-c2ccccc2)nc1C#CCOc1ccc([C@H]2CC[C@H](C(=O)O)N2Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C37H32N2O5/c1-26-33(38-36(43-26)29-9-4-2-5-10-29)13-8-24-42-30-20-16-28(17-21-30)34-22-23-35(37(40)41)39(34)25-27-14-18-32(19-15-27)44-31-11-6-3-7-12-31/h2-7,9-12,14-21,34-35H,22-25H2,1H3,(H,40,41)/t34-,35-/m1/s1
InChIKeyYCKWSROIMVQMGB-VSJLXWSYSA-N
XLogP7.66
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1oc(-c2ccccc2)nc1C#CCOc1ccc([C@H]2CC[C@H](C(=O)O)N2Cc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is YCKWSROIMVQMGB-VSJLXWSYSA-N. The full InChI is InChI=1S/C37H32N2O5/c1-26-33(38-36(43-26)29-9-4-2-5-10-29)13-8-24-42-30-20-16-28(17-21-30)34-22-23-35(37(40)41)39(34)25-27-14-18-32(19-15-27)44-31-11-6-3-7-12-31/h2-7,9-12,14-21,34-35H,22-25H2,1H3,(H,40,41)/t34-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.67 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58697840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).