(2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide

C29H54FIN6O2 — CID 142558300

About (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide

(2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide (PubChem CID 142558300) has the molecular formula C29H54FIN6O2 and a molecular weight of 664.69 g/mol. Its IUPAC name is (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide.

Molecular Properties

• Compound Name: (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide
• PubChem CID: 142558300
• Molecular Formula: C29H54FIN6O2
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.33
• IUPAC Name: (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide
• SMILES: C=C(C[C@H](NC(=O)CCN(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)N1CCCCC1.CC.CCC.I.[H][H].[H][H]
• InChI: InChI=1S/C24H35FN6O2.C3H8.C2H6.HI.2H2/c1-16(31-12-6-5-7-13-31)15-20(27-21(32)11-14-30(3)4)24(33)26-17(2)23-28-19-10-8-9-18(25)22(19)29-23;1-3-2;1-2;;;/h8-10,17,20H,1,5-7,11-15H2,2-4H3,(H,26,33)(H,27,32)(H,28,29);3H2,1-2H3;1-2H3;3*1H/t17-,20-;;;;;/m0...../s1
• InChIKey: KBLJDWLLMVMADR-MGONRBPISA-N
• XLogP: 6.26
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide?

The IUPAC name of (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide (CID 142558300) is (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide.

What is the SMILES notation for (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide?

The canonical SMILES for (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide is C=C(C[C@H](NC(=O)CCN(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)N1CCCCC1.CC.CCC.I.[H][H].[H][H].

What is the InChIKey of (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide?

The InChIKey is KBLJDWLLMVMADR-MGONRBPISA-N. The full InChI is InChI=1S/C24H35FN6O2.C3H8.C2H6.HI.2H2/c1-16(31-12-6-5-7-13-31)15-20(27-21(32)11-14-30(3)4)24(33)26-17(2)23-28-19-10-8-9-18(25)22(19)29-23;1-3-2;1-2;;;/h8-10,17,20H,1,5-7,11-15H2,2-4H3,(H,26,33)(H,27,32)(H,28,29);3H2,1-2H3;1-2H3;3*1H/t17-,20-;;;;;/m0...../s1.

What are the key properties of (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide?

(2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide has a molecular weight of 664.69 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(dimethylamino)propanoylamino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-piperidin-1-ylpent-4-enamide;ethane;molecular hydrogen;propane;hydroiodide is sourced from PubChem (CID 142558300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).