[(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C37H39FN4O6 — CID 122613728

About [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 122613728) has the molecular formula C37H39FN4O6 and a molecular weight of 654.74 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• PubChem CID: 122613728
• Molecular Formula: C37H39FN4O6
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.29
• IUPAC Name: [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H39FN4O6/c38-29-18-15-25(16-19-29)21-40-37(46)48-24-30-23-47-31(22-39-30)20-17-26-9-7-8-14-32(26)41-35(43)34(42-36(44)45)33(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-16,18-19,30-31,33-34,39,42H,17,20-24H2,(H,40,46)(H,41,43)(H,44,45)/t30-,31+,34-/m0/s1
• InChIKey: VMHMOACDPKWLGZ-HHMOXRITSA-N
• XLogP: 5.45
• TPSA: 138.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 122613728) is [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The InChIKey is VMHMOACDPKWLGZ-HHMOXRITSA-N. The full InChI is InChI=1S/C37H39FN4O6/c38-29-18-15-25(16-19-29)21-40-37(46)48-24-30-23-47-31(22-39-30)20-17-26-9-7-8-14-32(26)41-35(43)34(42-36(44)45)33(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-16,18-19,30-31,33-34,39,42H,17,20-24H2,(H,40,46)(H,41,43)(H,44,45)/t30-,31+,34-/m0/s1.

What are the key properties of [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

[(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 654.74 g/mol, XLogP of 5.45, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 122613728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).