(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide

C29H31N3O4 — CID 124581964

About (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide

(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 124581964) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• PubChem CID: 124581964
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1
• InChI: InChI=1S/C29H31N3O4/c1-20-7-6-8-21(2)28(20)31-26(33)19-36-25-13-11-24(12-14-25)32-18-23(17-27(32)34)29(35)30-16-15-22-9-4-3-5-10-22/h3-14,23H,15-19H2,1-2H3,(H,30,35)(H,31,33)/t23-/m1/s1
• InChIKey: YPKNVHDSQADNKS-HSZRJFAPSA-N
• XLogP: 4.03
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 124581964) is (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1.

What is the InChIKey of (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?

The InChIKey is YPKNVHDSQADNKS-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-7-6-8-21(2)28(20)31-26(33)19-36-25-13-11-24(12-14-25)32-18-23(17-27(32)34)29(35)30-16-15-22-9-4-3-5-10-22/h3-14,23H,15-19H2,1-2H3,(H,30,35)(H,31,33)/t23-/m1/s1.

What are the key properties of (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?

(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124581964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).