(3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C28H28ClN3O4 — CID 126158660

About (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126158660) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126158660
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)cc2)c(C)c1
• InChI: InChI=1S/C28H28ClN3O4/c1-18-3-12-25(19(2)13-18)31-26(33)17-36-24-10-8-23(9-11-24)32-16-21(14-27(32)34)28(35)30-15-20-4-6-22(29)7-5-20/h3-13,21H,14-17H2,1-2H3,(H,30,35)(H,31,33)/t21-/m0/s1
• InChIKey: AYGLWAPTLJHKHD-NRFANRHFSA-N
• XLogP: 4.64
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126158660) is (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)cc2)c(C)c1.

What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is AYGLWAPTLJHKHD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-18-3-12-25(19(2)13-18)31-26(33)17-36-24-10-8-23(9-11-24)32-16-21(14-27(32)34)28(35)30-15-20-4-6-22(29)7-5-20/h3-13,21H,14-17H2,1-2H3,(H,30,35)(H,31,33)/t21-/m0/s1.

What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126158660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).