(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid

C31H30N2O7 — CID 59835721

About (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid

(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 59835721) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59835721
• Molecular Formula: C31H30N2O7
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.21
• IUPAC Name: (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(OC(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
• InChI: InChI=1S/C31H30N2O7/c1-20-26(32-29(39-20)22-6-4-3-5-7-22)18-19-38-24-10-8-21(9-11-24)27-16-17-28(30(34)35)33(27)31(36)40-25-14-12-23(37-2)13-15-25/h3-15,27-28H,16-19H2,1-2H3,(H,34,35)/t27-,28-/m0/s1
• InChIKey: OWBQRSFTGMYFME-NSOVKSMOSA-N
• XLogP: 6.07
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (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) is (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid is COc1ccc(OC(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.

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

The InChIKey is OWBQRSFTGMYFME-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-20-26(32-29(39-20)22-6-4-3-5-7-22)18-19-38-24-10-8-21(9-11-24)27-16-17-28(30(34)35)33(27)31(36)40-25-14-12-23(37-2)13-15-25/h3-15,27-28H,16-19H2,1-2H3,(H,34,35)/t27-,28-/m0/s1.

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

(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59835721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).