4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide

C27H38FN3O2 — CID 165404934

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide (PubChem CID 165404934) has the molecular formula C27H38FN3O2 and a molecular weight of 455.62 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide
• PubChem CID: 165404934
• Molecular Formula: C27H38FN3O2
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.29
• IUPAC Name: 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide
• SMILES: CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(C)C)cc1F
• InChI: InChI=1S/C27H38FN3O2/c1-18-13-22(26(33)29-5)24(28)15-20(18)14-21(31(6)7)17-30-25(32)16-23(27(2,3)4)19-11-9-8-10-12-19/h8-13,15,21,23H,14,16-17H2,1-7H3,(H,29,33)(H,30,32)/t21-,23-/m0/s1
• InChIKey: LAWVHEGBMBPSLA-GMAHTHKFSA-N
• XLogP: 4.30
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide?

The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide (CID 165404934) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide.

What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide?

The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide is CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(C)C)cc1F.

What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide?

The InChIKey is LAWVHEGBMBPSLA-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H38FN3O2/c1-18-13-22(26(33)29-5)24(28)15-20(18)14-21(31(6)7)17-30-25(32)16-23(27(2,3)4)19-11-9-8-10-12-19/h8-13,15,21,23H,14,16-17H2,1-7H3,(H,29,33)(H,30,32)/t21-,23-/m0/s1.

What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide?

4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide has a molecular weight of 455.62 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide is sourced from PubChem (CID 165404934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).