1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide

C31H37N7O5 — CID 22458737

About 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide

1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide (PubChem CID 22458737) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 22458737
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
• SMILES: NCC(=O)NC1CNC(C(=O)N2CC(NC(=O)C(O)CCc3ccccc3)CC2C(=O)Nc2cnc3ccccc3c2)C1
• InChI: InChI=1S/C31H37N7O5/c32-15-28(40)35-22-13-25(34-17-22)31(43)38-18-23(37-30(42)27(39)11-10-19-6-2-1-3-7-19)14-26(38)29(41)36-21-12-20-8-4-5-9-24(20)33-16-21/h1-9,12,16,22-23,25-27,34,39H,10-11,13-15,17-18,32H2,(H,35,40)(H,36,41)(H,37,42)
• InChIKey: FUHCETPNIBFKJE-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 178.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide (CID 22458737) is 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide is NCC(=O)NC1CNC(C(=O)N2CC(NC(=O)C(O)CCc3ccccc3)CC2C(=O)Nc2cnc3ccccc3c2)C1.

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

The InChIKey is FUHCETPNIBFKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c32-15-28(40)35-22-13-25(34-17-22)31(43)38-18-23(37-30(42)27(39)11-10-19-6-2-1-3-7-19)14-26(38)29(41)36-21-12-20-8-4-5-9-24(20)33-16-21/h1-9,12,16,22-23,25-27,34,39H,10-11,13-15,17-18,32H2,(H,35,40)(H,36,41)(H,37,42).

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

1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 0.06, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 22458737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).