(3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide

C30H31N3O6 — CID 126158282

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide (PubChem CID 126158282) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 126158282
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
• SMILES: Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c(C)c1
• InChI: InChI=1S/C30H31N3O6/c1-18-10-19(2)29(20(3)11-18)32-27(34)16-37-24-7-5-23(6-8-24)33-15-22(13-28(33)35)30(36)31-14-21-4-9-25-26(12-21)39-17-38-25/h4-12,22H,13-17H2,1-3H3,(H,31,36)(H,32,34)/t22-/m0/s1
• InChIKey: IZKXKXWJNPIDPY-QFIPXVFZSA-N
• XLogP: 4.03
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide (CID 126158282) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide is Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c(C)c1.

What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?

The InChIKey is IZKXKXWJNPIDPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-18-10-19(2)29(20(3)11-18)32-27(34)16-37-24-7-5-23(6-8-24)33-15-22(13-28(33)35)30(36)31-14-21-4-9-25-26(12-21)39-17-38-25/h4-12,22H,13-17H2,1-3H3,(H,31,36)(H,32,34)/t22-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126158282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).