2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid

C29H37N5O6 — CID 166791221

About 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 166791221) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 166791221
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CCCN2C(=O)O)C(C(=O)NCC(=O)N2CCOCC2)c2cccnc2)cc1
• InChI: InChI=1S/C29H37N5O6/c1-29(2,3)21-8-10-22(11-9-21)34(27(37)23-7-5-13-33(23)28(38)39)25(20-6-4-12-30-18-20)26(36)31-19-24(35)32-14-16-40-17-15-32/h4,6,8-12,18,23,25H,5,7,13-17,19H2,1-3H3,(H,31,36)(H,38,39)
• InChIKey: KESAGLBLYZJIFT-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 166791221) is 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid is CC(C)(C)c1ccc(N(C(=O)C2CCCN2C(=O)O)C(C(=O)NCC(=O)N2CCOCC2)c2cccnc2)cc1.

What is the InChIKey of 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The InChIKey is KESAGLBLYZJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-29(2,3)21-8-10-22(11-9-21)34(27(37)23-7-5-13-33(23)28(38)39)25(20-6-4-12-30-18-20)26(36)31-19-24(35)32-14-16-40-17-15-32/h4,6,8-12,18,23,25H,5,7,13-17,19H2,1-3H3,(H,31,36)(H,38,39).

What are the key properties of 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid?

2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 551.64 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166791221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).