[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate

C37H49FN2O8 — CID 130196270

About [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate

[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate (PubChem CID 130196270) has the molecular formula C37H49FN2O8 and a molecular weight of 668.80 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
• PubChem CID: 130196270
• Molecular Formula: C37H49FN2O8
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.35
• IUPAC Name: [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
• SMILES: CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H49FN2O8/c1-37(2,38)22-30(39-3)35(43)48-32(21-26-12-14-28(15-13-26)29-16-18-45-19-17-29)34(42)40(4)31(20-25-10-11-25)36(44)47-24-33(41)46-23-27-8-6-5-7-9-27/h5-9,12-15,25,29-32,39H,10-11,16-24H2,1-4H3/t30-,31-,32+/m0/s1
• InChIKey: VJKQQCJOYVPYBM-OWHBQTKESA-N
• XLogP: 4.67
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate (CID 130196270) is [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate is CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC1CC1)C(=O)OCC(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

The InChIKey is VJKQQCJOYVPYBM-OWHBQTKESA-N. The full InChI is InChI=1S/C37H49FN2O8/c1-37(2,38)22-30(39-3)35(43)48-32(21-26-12-14-28(15-13-26)29-16-18-45-19-17-29)34(42)40(4)31(20-25-10-11-25)36(44)47-24-33(41)46-23-27-8-6-5-7-9-27/h5-9,12-15,25,29-32,39H,10-11,16-24H2,1-4H3/t30-,31-,32+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

[(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate has a molecular weight of 668.80 g/mol, XLogP of 4.67, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-cyclopropyl-1-oxo-1-(2-oxo-2-phenylmethoxyethoxy)propan-2-yl]-methylamino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 130196270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).