(2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid

C31H42N4O4 — CID 166791297

About (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid

(2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 166791297) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid
• PubChem CID: 166791297
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid
• SMILES: CC1(C)C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)N(C(=O)O)C1
• InChI: InChI=1S/C31H42N4O4/c1-30(2,3)22-13-15-24(16-14-22)35(28(37)25-18-31(4,5)20-34(25)29(38)39)26(21-10-9-17-32-19-21)27(36)33-23-11-7-6-8-12-23/h9-10,13-17,19,23,25-26H,6-8,11-12,18,20H2,1-5H3,(H,33,36)(H,38,39)/t25-,26?/m1/s1
• InChIKey: KSPYGOUVWVKAPO-DCWQJPKNSA-N
• XLogP: 5.68
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid (CID 166791297) is (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid is CC1(C)C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)N(C(=O)O)C1.

What is the InChIKey of (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid?

The InChIKey is KSPYGOUVWVKAPO-DCWQJPKNSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-30(2,3)22-13-15-24(16-14-22)35(28(37)25-18-31(4,5)20-34(25)29(38)39)26(21-10-9-17-32-19-21)27(36)33-23-11-7-6-8-12-23/h9-10,13-17,19,23,25-26H,6-8,11-12,18,20H2,1-5H3,(H,33,36)(H,38,39)/t25-,26?/m1/s1.

What are the key properties of (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid?

(2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 534.70 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166791297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).