(2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide

C25H35F5N4O4 — CID 163743162

About (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide

(2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide (PubChem CID 163743162) has the molecular formula C25H35F5N4O4 and a molecular weight of 550.57 g/mol. Its IUPAC name is (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide
• PubChem CID: 163743162
• Molecular Formula: C25H35F5N4O4
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.26
• IUPAC Name: (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide
• SMILES: CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@H](CC2(C)CC2(F)F)NC(=O)C(CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1
• InChI: InChI=1S/C25H35F5N4O4/c1-21(2,3)15(8-17(35)25(28,29)30)19(37)33-16(10-23(6)12-24(23,26)27)20(38)32-14(11-31)7-13-9-22(4,5)34-18(13)36/h13-16H,7-10,12H2,1-6H3,(H,32,38)(H,33,37)(H,34,36)/t13-,14+,15?,16+,23?/m1/s1
• InChIKey: LJNQGPJQIZYCRV-GSTZXGGVSA-N
• XLogP: 3.40
• TPSA: 128.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide?

The IUPAC name of (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide (CID 163743162) is (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide.

What is the SMILES notation for (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide?

The canonical SMILES for (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide is CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@H](CC2(C)CC2(F)F)NC(=O)C(CC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1.

What is the InChIKey of (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide?

The InChIKey is LJNQGPJQIZYCRV-GSTZXGGVSA-N. The full InChI is InChI=1S/C25H35F5N4O4/c1-21(2,3)15(8-17(35)25(28,29)30)19(37)33-16(10-23(6)12-24(23,26)27)20(38)32-14(11-31)7-13-9-22(4,5)34-18(13)36/h13-16H,7-10,12H2,1-6H3,(H,32,38)(H,33,37)(H,34,36)/t13-,14+,15?,16+,23?/m1/s1.

What are the key properties of (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide?

(2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide has a molecular weight of 550.57 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide is sourced from PubChem (CID 163743162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).