4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide

C29H37FN2O5 — CID 89132011

About 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide

4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide (PubChem CID 89132011) has the molecular formula C29H37FN2O5 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide
• PubChem CID: 89132011
• Molecular Formula: C29H37FN2O5
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide
• SMILES: CC(C)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)C2(CO)CO2)ccc1F
• InChI: InChI=1S/C29H37FN2O5/c1-18(2)12-22-15-21(10-11-23(22)30)27(35)32-25(14-20-8-6-5-7-9-20)28(36)31-24(13-19(3)4)26(34)29(16-33)17-37-29/h5-11,15,18-19,24-25,33H,12-14,16-17H2,1-4H3,(H,31,36)(H,32,35)/t24?,25-,29?/m0/s1
• InChIKey: JBZSXWIMKGWZMG-QEWQDDMJSA-N
• XLogP: 3.23
• TPSA: 108.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide (CID 89132011) is 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide is CC(C)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)C2(CO)CO2)ccc1F.

What is the InChIKey of 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide?

The InChIKey is JBZSXWIMKGWZMG-QEWQDDMJSA-N. The full InChI is InChI=1S/C29H37FN2O5/c1-18(2)12-22-15-21(10-11-23(22)30)27(35)32-25(14-20-8-6-5-7-9-20)28(36)31-24(13-19(3)4)26(34)29(16-33)17-37-29/h5-11,15,18-19,24-25,33H,12-14,16-17H2,1-4H3,(H,31,36)(H,32,35)/t24?,25-,29?/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide?

4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide has a molecular weight of 512.62 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)benzamide is sourced from PubChem (CID 89132011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).