1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C29H34N4O7 — CID 22717230

About 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 22717230) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22717230
• Molecular Formula: C29H34N4O7
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.24
• IUPAC Name: 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCN1C(=O)CN(Cc1ccccc1)C(=O)N(CC(=O)N1CCCC1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C29H34N4O7/c34-25(32-15-7-13-23(32)27(36)37)19-30(17-21-9-3-1-4-10-21)29(40)31(18-22-11-5-2-6-12-22)20-26(35)33-16-8-14-24(33)28(38)39/h1-6,9-12,23-24H,7-8,13-20H2,(H,36,37)(H,38,39)
• InChIKey: XFROVRXWOMYRRM-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 138.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 22717230) is 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CN(Cc1ccccc1)C(=O)N(CC(=O)N1CCCC1C(=O)O)Cc1ccccc1.

What is the InChIKey of 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XFROVRXWOMYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7/c34-25(32-15-7-13-23(32)27(36)37)19-30(17-21-9-3-1-4-10-21)29(40)31(18-22-11-5-2-6-12-22)20-26(35)33-16-8-14-24(33)28(38)39/h1-6,9-12,23-24H,7-8,13-20H2,(H,36,37)(H,38,39).

What are the key properties of 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 550.61 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22717230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).