(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide

C34H48F2N6O5 — CID 176773381

About (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide

(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide (PubChem CID 176773381) has the molecular formula C34H48F2N6O5 and a molecular weight of 658.79 g/mol. Its IUPAC name is (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide.

Molecular Properties

• Compound Name: (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide
• PubChem CID: 176773381
• Molecular Formula: C34H48F2N6O5
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.37
• IUPAC Name: (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(/C=C\N)=N\CCF)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C34H48F2N6O5/c1-4-27(43)40-29(33(46)42-17-12-34(3,47)13-18-42)20(2)23-9-10-25(24(36)19-23)39-32(45)30(28(21-5-6-21)22-7-8-22)41-31(44)26(11-15-37)38-16-14-35/h9-11,15,19-22,28-30,47H,4-8,12-14,16-18,37H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)/b15-11-,38-26-/t20-,29+,30-/m0/s1
• InChIKey: KJKPFYKOBIDLBJ-NHMRTRPJSA-N
• XLogP: 2.94
• TPSA: 166.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
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-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide?

The IUPAC name of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide (CID 176773381) is (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide.

What is the SMILES notation for (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide?

The canonical SMILES for (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide is CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(/C=C\N)=N\CCF)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide?

The InChIKey is KJKPFYKOBIDLBJ-NHMRTRPJSA-N. The full InChI is InChI=1S/C34H48F2N6O5/c1-4-27(43)40-29(33(46)42-17-12-34(3,47)13-18-42)20(2)23-9-10-25(24(36)19-23)39-32(45)30(28(21-5-6-21)22-7-8-22)41-31(44)26(11-15-37)38-16-14-35/h9-11,15,19-22,28-30,47H,4-8,12-14,16-18,37H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)/b15-11-,38-26-/t20-,29+,30-/m0/s1.

What are the key properties of (Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide?

(Z)-4-amino-N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide has a molecular weight of 658.79 g/mol, XLogP of 2.94, 15 rotatable bonds, 5 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-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethylimino)but-3-enamide is sourced from PubChem (CID 176773381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).