(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide

C34H47F4N7O4 — CID 176773337

About (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide

(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide (PubChem CID 176773337) has the molecular formula C34H47F4N7O4 and a molecular weight of 693.79 g/mol. Its IUPAC name is (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide.

Molecular Properties

• Compound Name: (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide
• PubChem CID: 176773337
• Molecular Formula: C34H47F4N7O4
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.36
• IUPAC Name: (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(/C=C\N)=N\CC(F)(F)F)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C34H47F4N7O4/c1-5-27(46)42-29(33(49)45-15-14-44(4)19(2)17-45)20(3)23-10-11-25(24(35)16-23)41-32(48)30(28(21-6-7-21)22-8-9-22)43-31(47)26(12-13-39)40-18-34(36,37)38/h10-13,16,19-22,28-30H,5-9,14-15,17-18,39H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/b13-12-,40-26-/t19-,20+,29-,30+/m1/s1
• InChIKey: BPWQECMSEUUQCJ-WWVTWLNESA-N
• XLogP: 3.32
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide?

The IUPAC name of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide (CID 176773337) is (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide.

What is the SMILES notation for (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide?

The canonical SMILES for (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)[C@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(/C=C\N)=N\CC(F)(F)F)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide?

The InChIKey is BPWQECMSEUUQCJ-WWVTWLNESA-N. The full InChI is InChI=1S/C34H47F4N7O4/c1-5-27(46)42-29(33(49)45-15-14-44(4)19(2)17-45)20(3)23-10-11-25(24(35)16-23)41-32(48)30(28(21-6-7-21)22-8-9-22)43-31(47)26(12-13-39)40-18-34(36,37)38/h10-13,16,19-22,28-30H,5-9,14-15,17-18,39H2,1-4H3,(H,41,48)(H,42,46)(H,43,47)/b13-12-,40-26-/t19-,20+,29-,30+/m1/s1.

What are the key properties of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide?

(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide has a molecular weight of 693.79 g/mol, XLogP of 3.32, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-(2,2,2-trifluoroethylimino)but-3-enamide is sourced from PubChem (CID 176773337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).