(3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C33H38N4O4 — CID 58977577

About (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58977577) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58977577
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccc(C(C)(C)C)cc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
• InChI: InChI=1S/C33H38N4O4/c1-21-14-16-34-32(35-21)37-19-25(28(20-37)31(38)39)18-23-6-12-27(13-7-23)40-17-15-29-22(2)41-30(36-29)24-8-10-26(11-9-24)33(3,4)5/h6-14,16,25,28H,15,17-20H2,1-5H3,(H,38,39)/t25-,28+/m1/s1
• InChIKey: DUMXKNZVCCSWCX-NAKRPHOHSA-N
• XLogP: 6.05
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 58977577) is (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccc(C(C)(C)C)cc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1.

What is the InChIKey of (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is DUMXKNZVCCSWCX-NAKRPHOHSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-21-14-16-34-32(35-21)37-19-25(28(20-37)31(38)39)18-23-6-12-27(13-7-23)40-17-15-29-22(2)41-30(36-29)24-8-10-26(11-9-24)33(3,4)5/h6-14,16,25,28H,15,17-20H2,1-5H3,(H,38,39)/t25-,28+/m1/s1.

What are the key properties of (3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?

(3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 6.05, 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-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).