(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid

C29H25N5O4 — CID 164879286

About (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 164879286) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 164879286
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1nc(N2C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cn3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
• InChI: InChI=1S/C29H25N5O4/c1-17-31-26-21-9-5-6-10-23(21)38-27(26)28(32-17)34-16-18(13-22(34)29(36)37)14-25(35)33-24-12-11-20(15-30-24)19-7-3-2-4-8-19/h2-12,15,18,22H,13-14,16H2,1H3,(H,36,37)(H,30,33,35)/t18-,22+/m1/s1
• InChIKey: IBYFWYCSXZQVMO-GCJKJVERSA-N
• XLogP: 5.05
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid (CID 164879286) is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cn3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.

What is the InChIKey of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IBYFWYCSXZQVMO-GCJKJVERSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-17-31-26-21-9-5-6-10-23(21)38-27(26)28(32-17)34-16-18(13-22(34)29(36)37)14-25(35)33-24-12-11-20(15-30-24)19-7-3-2-4-8-19/h2-12,15,18,22H,13-14,16H2,1H3,(H,36,37)(H,30,33,35)/t18-,22+/m1/s1.

What are the key properties of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164879286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).