methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid

C42H43N3O5 — CID 139384826

About methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid

methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid (PubChem CID 139384826) has the molecular formula C42H43N3O5 and a molecular weight of 669.82 g/mol. Its IUPAC name is methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
• PubChem CID: 139384826
• Molecular Formula: C42H43N3O5
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.32
• IUPAC Name: methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-c3ccccc3)cc2)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H43N3O5/c1-45(42(47)48)40(39(33-16-7-3-8-17-33)34-18-9-4-10-19-34)41(46)44-38-20-12-11-15-32(38)23-26-36-27-43-28-37(50-36)29-49-35-24-21-31(22-25-35)30-13-5-2-6-14-30/h2-22,24-25,36-37,39-40,43H,23,26-29H2,1H3,(H,44,46)(H,47,48)/t36-,37+,40+/m1/s1
• InChIKey: RHOKZVMGBQJQBV-KHPQHOBGSA-N
• XLogP: 7.47
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

The IUPAC name of methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid (CID 139384826) is methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid.

What is the SMILES notation for methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

The canonical SMILES for methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid is CN(C(=O)O)[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-c3ccccc3)cc2)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

The InChIKey is RHOKZVMGBQJQBV-KHPQHOBGSA-N. The full InChI is InChI=1S/C42H43N3O5/c1-45(42(47)48)40(39(33-16-7-3-8-17-33)34-18-9-4-10-19-34)41(46)44-38-20-12-11-15-32(38)23-26-36-27-43-28-37(50-36)29-49-35-24-21-31(22-25-35)30-13-5-2-6-14-30/h2-22,24-25,36-37,39-40,43H,23,26-29H2,1H3,(H,44,46)(H,47,48)/t36-,37+,40+/m1/s1.

What are the key properties of methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid has a molecular weight of 669.82 g/mol, XLogP of 7.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[(4-phenylphenoxy)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid is sourced from PubChem (CID 139384826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).