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

C29H31N5O5 — CID 164879268

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

(2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 164879268) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 164879268
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1nc(N2C[C@@H](CC(=O)Nc3ccc(N4CCC(O)CC4)cc3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
• InChI: InChI=1S/C29H31N5O5/c1-17-30-26-22-4-2-3-5-24(22)39-27(26)28(31-17)34-16-18(14-23(34)29(37)38)15-25(36)32-19-6-8-20(9-7-19)33-12-10-21(35)11-13-33/h2-9,18,21,23,35H,10-16H2,1H3,(H,32,36)(H,37,38)/t18-,23+/m1/s1
• InChIKey: FWRXFXPWLSFGEV-JPYJTQIMSA-N
• XLogP: 3.95
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 164879268) is (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](CC(=O)Nc3ccc(N4CCC(O)CC4)cc3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.

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

The InChIKey is FWRXFXPWLSFGEV-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-17-30-26-22-4-2-3-5-24(22)39-27(26)28(31-17)34-16-18(14-23(34)29(37)38)15-25(36)32-19-6-8-20(9-7-19)33-12-10-21(35)11-13-33/h2-9,18,21,23,35H,10-16H2,1H3,(H,32,36)(H,37,38)/t18-,23+/m1/s1.

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

(2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 529.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164879268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).