methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate

C28H30N2O4 — CID 59096853

About methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate

methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate (PubChem CID 59096853) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate
• PubChem CID: 59096853
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccc(CCCc2nc(-c3ccccc3)oc2C)c(OC)c1)n1cccc1
• InChI: InChI=1S/C28H30N2O4/c1-20-24(29-27(34-20)23-10-5-4-6-11-23)13-9-12-22-15-14-21(19-26(22)32-2)18-25(28(31)33-3)30-16-7-8-17-30/h4-8,10-11,14-17,19,25H,9,12-13,18H2,1-3H3/t25-/m0/s1
• InChIKey: RHTZRKQHEOXKTH-VWLOTQADSA-N
• XLogP: 5.59
• TPSA: 66.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate?

The IUPAC name of methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate (CID 59096853) is methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate.

What is the SMILES notation for methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate?

The canonical SMILES for methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate is COC(=O)[C@H](Cc1ccc(CCCc2nc(-c3ccccc3)oc2C)c(OC)c1)n1cccc1.

What is the InChIKey of methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate?

The InChIKey is RHTZRKQHEOXKTH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-20-24(29-27(34-20)23-10-5-4-6-11-23)13-9-12-22-15-14-21(19-26(22)32-2)18-25(28(31)33-3)30-16-7-8-17-30/h4-8,10-11,14-17,19,25H,9,12-13,18H2,1-3H3/t25-/m0/s1.

What are the key properties of methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate?

methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate has a molecular weight of 458.56 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate is sourced from PubChem (CID 59096853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).