(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C31H28N4O4 — CID 170788204

About (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 170788204) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 170788204
• Molecular Formula: C31H28N4O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.21
• IUPAC Name: (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cccc(-c2ccc(NC(=O)C[C@H]3C[C@@H](C(=O)O)N(c4nc(C)nc5c4oc4ccccc45)C3)cc2)c1
• InChI: InChI=1S/C31H28N4O4/c1-18-6-5-7-22(14-18)21-10-12-23(13-11-21)34-27(36)16-20-15-25(31(37)38)35(17-20)30-29-28(32-19(2)33-30)24-8-3-4-9-26(24)39-29/h3-14,20,25H,15-17H2,1-2H3,(H,34,36)(H,37,38)/t20-,25+/m1/s1
• InChIKey: MNPYLNWRXIXJJQ-NLFFAJNJSA-N
• XLogP: 5.97
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 170788204) is (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]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-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is Cc1cccc(-c2ccc(NC(=O)C[C@H]3C[C@@H](C(=O)O)N(c4nc(C)nc5c4oc4ccccc45)C3)cc2)c1.

What is the InChIKey of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MNPYLNWRXIXJJQ-NLFFAJNJSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-18-6-5-7-22(14-18)21-10-12-23(13-11-21)34-27(36)16-20-15-25(31(37)38)35(17-20)30-29-28(32-19(2)33-30)24-8-3-4-9-26(24)39-29/h3-14,20,25H,15-17H2,1-2H3,(H,34,36)(H,37,38)/t20-,25+/m1/s1.

What are the key properties of (2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170788204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).