(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid

C29H31N3O7 — CID 58360029

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 58360029) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 58360029
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C29H31N3O7/c1-16(2)36-18-12-10-17(11-13-18)25-30-23-20-8-6-7-9-22(20)38-24(23)26(31-25)37-19-14-21(27(33)34)32(15-19)28(35)39-29(3,4)5/h6-13,16,19,21H,14-15H2,1-5H3,(H,33,34)/t19-,21+/m1/s1
• InChIKey: MMTXNFCOCXSDOW-CTNGQTDRSA-N
• XLogP: 5.67
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid (CID 58360029) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid is CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is MMTXNFCOCXSDOW-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-16(2)36-18-12-10-17(11-13-18)25-30-23-20-8-6-7-9-22(20)38-24(23)26(31-25)37-19-14-21(27(33)34)32(15-19)28(35)39-29(3,4)5/h6-13,16,19,21H,14-15H2,1-5H3,(H,33,34)/t19-,21+/m1/s1.

What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58360029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).