(3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C29H31N3O4 — CID 126130551

About (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126130551) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126130551
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1
• InChI: InChI=1S/C29H31N3O4/c1-3-22-11-7-8-20(2)28(22)31-26(33)19-36-25-14-12-24(13-15-25)32-18-23(16-27(32)34)29(35)30-17-21-9-5-4-6-10-21/h4-15,23H,3,16-19H2,1-2H3,(H,30,35)(H,31,33)/t23-/m0/s1
• InChIKey: ARBSROCSJGQWSZ-QHCPKHFHSA-N
• XLogP: 4.24
• 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	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126130551) is (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1.

What is the InChIKey of (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is ARBSROCSJGQWSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-3-22-11-7-8-20(2)28(22)31-26(33)19-36-25-14-12-24(13-15-25)32-18-23(16-27(32)34)29(35)30-17-21-9-5-4-6-10-21/h4-15,23H,3,16-19H2,1-2H3,(H,30,35)(H,31,33)/t23-/m0/s1.

What are the key properties of (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

(3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126130551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).