(4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide

C28H41F3N4O4 — CID 163632534

About (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide

(4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide (PubChem CID 163632534) has the molecular formula C28H41F3N4O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide
• PubChem CID: 163632534
• Molecular Formula: C28H41F3N4O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.31
• IUPAC Name: (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide
• SMILES: CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)C2C[C@@H](C3CCCC3)CN2C(=O)[C@@H](CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1
• InChI: InChI=1S/C28H41F3N4O4/c1-26(2,3)20(12-22(36)28(29,30)31)25(39)35-15-18(16-8-6-7-9-16)11-21(35)24(38)33-19(14-32)10-17-13-27(4,5)34-23(17)37/h16-21H,6-13,15H2,1-5H3,(H,33,38)(H,34,37)/t17-,18-,19+,20-,21?/m1/s1
• InChIKey: HXJJLBIYXQKQSM-AWGDKMGJSA-N
• XLogP: 3.89
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide?

The IUPAC name of (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide (CID 163632534) is (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide is CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)C2C[C@@H](C3CCCC3)CN2C(=O)[C@@H](CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1.

What is the InChIKey of (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide?

The InChIKey is HXJJLBIYXQKQSM-AWGDKMGJSA-N. The full InChI is InChI=1S/C28H41F3N4O4/c1-26(2,3)20(12-22(36)28(29,30)31)25(39)35-15-18(16-8-6-7-9-16)11-21(35)24(38)33-19(14-32)10-17-13-27(4,5)34-23(17)37/h16-21H,6-13,15H2,1-5H3,(H,33,38)(H,34,37)/t17-,18-,19+,20-,21?/m1/s1.

What are the key properties of (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide?

(4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2S)-2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl]-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-4-cyclopentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163632534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).