4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide

C34H42N6O5 — CID 21341701

About 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide

4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide (PubChem CID 21341701) has the molecular formula C34H42N6O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 21341701
• Molecular Formula: C34H42N6O5
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.32
• IUPAC Name: 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
• SMILES: CCC(=O)NC1CCN(C)C(C(=O)N2CC(NC(=O)C(O)CCc3ccccc3)CC2C(=O)Nc2cnc3ccccc3c2)C1
• InChI: InChI=1S/C34H42N6O5/c1-3-31(42)36-24-15-16-39(2)29(18-24)34(45)40-21-26(38-33(44)30(41)14-13-22-9-5-4-6-10-22)19-28(40)32(43)37-25-17-23-11-7-8-12-27(23)35-20-25/h4-12,17,20,24,26,28-30,41H,3,13-16,18-19,21H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)
• InChIKey: PFTVEMFEARGVJY-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 143.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?

The IUPAC name of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide (CID 21341701) is 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?

The canonical SMILES for 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide is CCC(=O)NC1CCN(C)C(C(=O)N2CC(NC(=O)C(O)CCc3ccccc3)CC2C(=O)Nc2cnc3ccccc3c2)C1.

What is the InChIKey of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?

The InChIKey is PFTVEMFEARGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5/c1-3-31(42)36-24-15-16-39(2)29(18-24)34(45)40-21-26(38-33(44)30(41)14-13-22-9-5-4-6-10-22)19-28(40)32(43)37-25-17-23-11-7-8-12-27(23)35-20-25/h4-12,17,20,24,26,28-30,41H,3,13-16,18-19,21H2,1-2H3,(H,36,42)(H,37,43)(H,38,44).

What are the key properties of 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide?

4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 614.75 g/mol, XLogP of 2.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 21341701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).