tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate

C37H47FN2O4 — CID 59875787

About tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate (PubChem CID 59875787) has the molecular formula C37H47FN2O4 and a molecular weight of 602.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
• PubChem CID: 59875787
• Molecular Formula: C37H47FN2O4
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.35
• IUPAC Name: tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
• SMILES: C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C37H47FN2O4/c1-25(27-16-10-8-11-17-27)39-35(43)33(36(2,3)4)40-34(42)29(24-32(41)44-37(5,6)7)20-14-15-26-21-22-30(31(38)23-26)28-18-12-9-13-19-28/h8-13,16-19,21-23,25,29,33H,14-15,20,24H2,1-7H3,(H,39,43)(H,40,42)/t25-,29-,33-/m1/s1
• InChIKey: ILZUDEWZKKCMCB-AJSJLVFWSA-N
• XLogP: 7.57
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate?

The IUPAC name of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate (CID 59875787) is tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate.

What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate?

The canonical SMILES for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate is C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(F)c1)CC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate?

The InChIKey is ILZUDEWZKKCMCB-AJSJLVFWSA-N. The full InChI is InChI=1S/C37H47FN2O4/c1-25(27-16-10-8-11-17-27)39-35(43)33(36(2,3)4)40-34(42)29(24-32(41)44-37(5,6)7)20-14-15-26-21-22-30(31(38)23-26)28-18-12-9-13-19-28/h8-13,16-19,21-23,25,29,33H,14-15,20,24H2,1-7H3,(H,39,43)(H,40,42)/t25-,29-,33-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate?

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate has a molecular weight of 602.79 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate is sourced from PubChem (CID 59875787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).