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

C29H31N3O4 — CID 124630821

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

(3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 124630821) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• PubChem CID: 124630821
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1C
• InChI: InChI=1S/C29H31N3O4/c1-20-7-6-10-26(21(20)2)31-27(33)19-36-25-13-11-24(12-14-25)32-18-23(17-28(32)34)29(35)30-16-15-22-8-4-3-5-9-22/h3-14,23H,15-19H2,1-2H3,(H,30,35)(H,31,33)/t23-/m0/s1
• InChIKey: PXJWXACYLLLCAZ-QHCPKHFHSA-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 (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 124630821) is (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1C.

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

The InChIKey is PXJWXACYLLLCAZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-7-6-10-26(21(20)2)31-27(33)19-36-25-13-11-24(12-14-25)32-18-23(17-28(32)34)29(35)30-16-15-22-8-4-3-5-9-22/h3-14,23H,15-19H2,1-2H3,(H,30,35)(H,31,33)/t23-/m0/s1.

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

(3S)-1-[4-[2-(2,3-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 (3S)-1-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124630821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).