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

C28H28BrN3O4 — CID 126136968

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

(3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 126136968) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• PubChem CID: 126136968
• Molecular Formula: C28H28BrN3O4
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• SMILES: Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1
• InChI: InChI=1S/C28H28BrN3O4/c1-19-15-22(29)7-12-25(19)31-26(33)18-36-24-10-8-23(9-11-24)32-17-21(16-27(32)34)28(35)30-14-13-20-5-3-2-4-6-20/h2-12,15,21H,13-14,16-18H2,1H3,(H,30,35)(H,31,33)/t21-/m0/s1
• InChIKey: XFMINLTXCYUOLG-NRFANRHFSA-N
• XLogP: 4.49
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 126136968) is (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is Cc1cc(Br)ccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1.

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

The InChIKey is XFMINLTXCYUOLG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-19-15-22(29)7-12-25(19)31-26(33)18-36-24-10-8-23(9-11-24)32-17-21(16-27(32)34)28(35)30-14-13-20-5-3-2-4-6-20/h2-12,15,21H,13-14,16-18H2,1H3,(H,30,35)(H,31,33)/t21-/m0/s1.

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

(3S)-1-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 550.45 g/mol, XLogP of 4.49, 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-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126136968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).