[(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid

C37H38N4O5 — CID 139384803

About [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid

[(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid (PubChem CID 139384803) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
• PubChem CID: 139384803
• Molecular Formula: C37H38N4O5
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.28
• IUPAC Name: [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H38N4O5/c1-41(37(43)44)35(34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)36(42)40-33-15-9-8-10-27(33)18-21-31-23-39-24-32(46-31)25-45-30-19-16-26(22-38)17-20-30/h2-17,19-20,31-32,34-35,39H,18,21,23-25H2,1H3,(H,40,42)(H,43,44)/t31-,32+,35+/m1/s1
• InChIKey: MGWQJJQBMBBKAI-RASJINCSSA-N
• XLogP: 5.68
• TPSA: 123.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid (CID 139384803) is [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

The InChIKey is MGWQJJQBMBBKAI-RASJINCSSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-41(37(43)44)35(34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)36(42)40-33-15-9-8-10-27(33)18-21-31-23-39-24-32(46-31)25-45-30-19-16-26(22-38)17-20-30/h2-17,19-20,31-32,34-35,39H,18,21,23-25H2,1H3,(H,40,42)(H,43,44)/t31-,32+,35+/m1/s1.

What are the key properties of [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

[(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid has a molecular weight of 618.73 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 139384803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).