(2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

C29H32F4N4O2 — CID 11341771

About (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

(2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 11341771) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 11341771
• Molecular Formula: C29H32F4N4O2
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.25
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(CC(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C29H32F4N4O2/c1-26(2,30)15-22(25(39)37-28(17-34)13-14-28)36-24(29(31,32)33)20-5-3-18(4-6-20)19-7-9-21(10-8-19)27(11-12-27)16-23(35)38/h3-10,22,24,36H,11-16H2,1-2H3,(H2,35,38)(H,37,39)/t22-,24-/m0/s1
• InChIKey: TVSJRUGKZJMCHB-UPVQGACJSA-N
• XLogP: 5.13
• TPSA: 108.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 11341771) is (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(CC(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The InChIKey is TVSJRUGKZJMCHB-UPVQGACJSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c1-26(2,30)15-22(25(39)37-28(17-34)13-14-28)36-24(29(31,32)33)20-5-3-18(4-6-20)19-7-9-21(10-8-19)27(11-12-27)16-23(35)38/h3-10,22,24,36H,11-16H2,1-2H3,(H2,35,38)(H,37,39)/t22-,24-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

(2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 544.59 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11341771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).