(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid

C28H28N4O4 — CID 58977630

IUPAC(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1
InChIKeyMMLIZQDMIATIMF-VWNXMTODSA-N
MW484.56 g/mol
LogP4.44
Rot. Bonds9

About (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid

(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 58977630) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID58977630
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1
InChIKeyMMLIZQDMIATIMF-VWNXMTODSA-N
XLogP4.44
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid (CID 58977630) is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3ncccn3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is MMLIZQDMIATIMF-VWNXMTODSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1.
What are the key properties of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).