[(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C37H47FN2O7 — CID 155282490

About [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

[(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 155282490) has the molecular formula C37H47FN2O7 and a molecular weight of 650.79 g/mol. Its IUPAC name is [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
• PubChem CID: 155282490
• Molecular Formula: C37H47FN2O7
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.34
• IUPAC Name: [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](CCC(C)(C)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)c2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H47FN2O7/c1-36(2,3)47-35(43)39(6)31(18-19-37(4,5)38)33(41)46-32(34(42)45-25-26-12-8-7-9-13-26)24-27-16-17-30(40-20-22-44-23-21-40)29-15-11-10-14-28(27)29/h7-17,31-32H,18-25H2,1-6H3/t31-,32+/m0/s1
• InChIKey: OOZHOUQXPBOMMV-AJQTZOPKSA-N
• XLogP: 6.64
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

The IUPAC name of [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 155282490) is [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

What is the SMILES notation for [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

The canonical SMILES for [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CN(C(=O)OC(C)(C)C)[C@@H](CCC(C)(C)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)c2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

The InChIKey is OOZHOUQXPBOMMV-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H47FN2O7/c1-36(2,3)47-35(43)39(6)31(18-19-37(4,5)38)33(41)46-32(34(42)45-25-26-12-8-7-9-13-26)24-27-16-17-30(40-20-22-44-23-21-40)29-15-11-10-14-28(27)29/h7-17,31-32H,18-25H2,1-6H3/t31-,32+/m0/s1.

What are the key properties of [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?

[(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 650.79 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-morpholin-4-ylnaphthalen-1-yl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-5-fluoro-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 155282490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).