(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide

C29H40N4O4S — CID 166040708

About (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide

(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 166040708) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide
• PubChem CID: 166040708
• Molecular Formula: C29H40N4O4S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.28
• IUPAC Name: (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@H](S(C)(=O)=O)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C29H40N4O4S/c1-29(2,3)21-12-14-23(15-13-21)33(28(35)25-17-24(19-31-25)38(4,36)37)26(20-9-8-16-30-18-20)27(34)32-22-10-6-5-7-11-22/h8-9,12-16,18,22,24-26,31H,5-7,10-11,17,19H2,1-4H3,(H,32,34)/t24-,25+,26?/m0/s1
• InChIKey: XSAUWQJSFXSBBB-LHJLODMPSA-N
• XLogP: 3.68
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide (CID 166040708) is (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@H](S(C)(=O)=O)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.

What is the InChIKey of (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

The InChIKey is XSAUWQJSFXSBBB-LHJLODMPSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-29(2,3)21-12-14-23(15-13-21)33(28(35)25-17-24(19-31-25)38(4,36)37)26(20-9-8-16-30-18-20)27(34)32-22-10-6-5-7-11-22/h8-9,12-16,18,22,24-26,31H,5-7,10-11,17,19H2,1-4H3,(H,32,34)/t24-,25+,26?/m0/s1.

What are the key properties of (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide?

(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 540.73 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166040708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).