(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

C30H36FN5O3 — CID 158350597

About (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 158350597) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
• PubChem CID: 158350597
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
• SMILES: Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1
• InChI: InChI=1S/C30H36FN5O3/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37)/t20-,21-,25-/m0/s1
• InChIKey: RULYLZVDHGIXRW-WATLYSKOSA-N
• XLogP: 4.22
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?

The IUPAC name of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (CID 158350597) is (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1.

What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?

The InChIKey is RULYLZVDHGIXRW-WATLYSKOSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37)/t20-,21-,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?

(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 533.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 158350597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).