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

C27H29F5N4O2 — CID 68741742

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

(2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 68741742) has the molecular formula C27H29F5N4O2 and a molecular weight of 536.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 68741742
• Molecular Formula: C27H29F5N4O2
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• SMILES: C[C@H](C(N)=O)c1ccc(-c2ccc([C@H](N(C(=O)[C@@H](N)CC(C)(C)F)C3(C#N)CC3)C(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C27H29F5N4O2/c1-15(23(35)37)18-8-9-19(20(28)12-18)16-4-6-17(7-5-16)22(27(30,31)32)36(26(14-33)10-11-26)24(38)21(34)13-25(2,3)29/h4-9,12,15,21-22H,10-11,13,34H2,1-3H3,(H2,35,37)/t15-,21-,22-/m0/s1
• InChIKey: JETSDEYHNIISPB-RXYZOABWSA-N
• XLogP: 5.04
• TPSA: 113.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 68741742) is (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

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

The canonical SMILES for (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is C[C@H](C(N)=O)c1ccc(-c2ccc([C@H](N(C(=O)[C@@H](N)CC(C)(C)F)C3(C#N)CC3)C(F)(F)F)cc2)c(F)c1.

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

The InChIKey is JETSDEYHNIISPB-RXYZOABWSA-N. The full InChI is InChI=1S/C27H29F5N4O2/c1-15(23(35)37)18-8-9-19(20(28)12-18)16-4-6-17(7-5-16)22(27(30,31)32)36(26(14-33)10-11-26)24(38)21(34)13-25(2,3)29/h4-9,12,15,21-22H,10-11,13,34H2,1-3H3,(H2,35,37)/t15-,21-,22-/m0/s1.

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

(2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 536.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(1S)-1-[4-[4-[(2S)-1-amino-1-oxopropan-2-yl]-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 68741742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).