methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate

C29H32FN3O4 — CID 78323130

About methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate

methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (PubChem CID 78323130) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
• PubChem CID: 78323130
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](NC(=O)c1ccc(-c2cccnc2)cc1)C(=O)NC(C)(C)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H32FN3O4/c1-19(28(36)37-4)16-25(27(35)33-29(2,3)17-20-7-13-24(30)14-8-20)32-26(34)22-11-9-21(10-12-22)23-6-5-15-31-18-23/h5-15,18-19,25H,16-17H2,1-4H3,(H,32,34)(H,33,35)/t19-,25-/m0/s1
• InChIKey: RGIFLIQVDZPVMI-DFBJGRDBSA-N
• XLogP: 4.32
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?

The IUPAC name of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (CID 78323130) is methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate.

What is the SMILES notation for methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?

The canonical SMILES for methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is COC(=O)[C@@H](C)C[C@H](NC(=O)c1ccc(-c2cccnc2)cc1)C(=O)NC(C)(C)Cc1ccc(F)cc1.

What is the InChIKey of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?

The InChIKey is RGIFLIQVDZPVMI-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-19(28(36)37-4)16-25(27(35)33-29(2,3)17-20-7-13-24(30)14-8-20)32-26(34)22-11-9-21(10-12-22)23-6-5-15-31-18-23/h5-15,18-19,25H,16-17H2,1-4H3,(H,32,34)(H,33,35)/t19-,25-/m0/s1.

What are the key properties of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?

methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate has a molecular weight of 505.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is sourced from PubChem (CID 78323130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).