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

C27H30F4N4O2 — CID 11375798

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

(2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 11375798) has the molecular formula C27H30F4N4O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 11375798
• Molecular Formula: C27H30F4N4O2
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.23
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• SMILES: C[C@H](C(N)=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H30F4N4O2/c1-16(23(33)36)17-4-6-18(7-5-17)19-8-10-20(11-9-19)22(27(29,30)31)34-21(14-25(2,3)28)24(37)35-26(15-32)12-13-26/h4-11,16,21-22,34H,12-14H2,1-3H3,(H2,33,36)(H,35,37)/t16-,21-,22-/m0/s1
• InChIKey: FKVMFQHSZHUOCA-SSKFGXFMSA-N
• XLogP: 4.81
• TPSA: 108.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	4.81
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-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 11375798) is (2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]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-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is C[C@H](C(N)=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)cc1.

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

The InChIKey is FKVMFQHSZHUOCA-SSKFGXFMSA-N. The full InChI is InChI=1S/C27H30F4N4O2/c1-16(23(33)36)17-4-6-18(7-5-17)19-8-10-20(11-9-19)22(27(29,30)31)34-21(14-25(2,3)28)24(37)35-26(15-32)12-13-26/h4-11,16,21-22,34H,12-14H2,1-3H3,(H2,33,36)(H,35,37)/t16-,21-,22-/m0/s1.

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

(2S)-2-[[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 518.56 g/mol, XLogP of 4.81, 10 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-[(2S)-1-amino-1-oxopropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11375798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).