[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium

C28H40FN5O3+2 — CID 167365975

About [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium

[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium (PubChem CID 167365975) has the molecular formula C28H40FN5O3+2 and a molecular weight of 513.66 g/mol. Its IUPAC name is [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium
• PubChem CID: 167365975
• Molecular Formula: C28H40FN5O3+2
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.31
• IUPAC Name: [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium
• SMILES: CCC(=O)N[C@@H](C(=O)N1CC[NH+](C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])[C@@H](C)c2ccccc2)c(F)c1
• InChI: InChI=1S/C28H38FN5O3/c1-5-24(35)32-26(28(37)34-15-13-33(4)14-16-34)19(3)21-11-12-23(22(29)17-21)31-27(36)25(30)18(2)20-9-7-6-8-10-20/h6-12,17-19,25-26H,5,13-16,30H2,1-4H3,(H,31,36)(H,32,35)/p+2/t18-,19-,25-,26+/m0/s1
• InChIKey: QNTJVYOUGFDDBT-QSCAOHDJSA-P
• XLogP: 0.53
• TPSA: 110.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium?

The IUPAC name of [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium (CID 167365975) is [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium.

What is the SMILES notation for [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium?

The canonical SMILES for [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium is CCC(=O)N[C@@H](C(=O)N1CC[NH+](C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])[C@@H](C)c2ccccc2)c(F)c1.

What is the InChIKey of [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium?

The InChIKey is QNTJVYOUGFDDBT-QSCAOHDJSA-P. The full InChI is InChI=1S/C28H38FN5O3/c1-5-24(35)32-26(28(37)34-15-13-33(4)14-16-34)19(3)21-11-12-23(22(29)17-21)31-27(36)25(30)18(2)20-9-7-6-8-10-20/h6-12,17-19,25-26H,5,13-16,30H2,1-4H3,(H,31,36)(H,32,35)/p+2/t18-,19-,25-,26+/m0/s1.

What are the key properties of [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium?

[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium has a molecular weight of 513.66 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium is sourced from PubChem (CID 167365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).