1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone

C25H31N3O6 — CID 11113430

About 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone

1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone (PubChem CID 11113430) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone
• PubChem CID: 11113430
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone
• SMILES: CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)CO)c1
• InChI: InChI=1S/C25H31N3O6/c1-16(30)19-8-3-11-26(19)23(32)17-6-2-7-18(14-17)24(33)28-13-5-10-21(28)25(34)27-12-4-9-20(27)22(31)15-29/h2,6-7,14,19-21,29H,3-5,8-13,15H2,1H3/t19-,20-,21-/m0/s1
• InChIKey: ZKACQIKOUQHCSH-ACRUOGEOSA-N
• XLogP: 1.04
• TPSA: 115.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone (CID 11113430) is 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone is CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)CO)c1.

What is the InChIKey of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

The InChIKey is ZKACQIKOUQHCSH-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-16(30)19-8-3-11-26(19)23(32)17-6-2-7-18(14-17)24(33)28-13-5-10-21(28)25(34)27-12-4-9-20(27)22(31)15-29/h2,6-7,14,19-21,29H,3-5,8-13,15H2,1H3/t19-,20-,21-/m0/s1.

What are the key properties of 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone?

1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone has a molecular weight of 469.54 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(2S)-1-[3-[(2S)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 11113430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).