[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid

C37H41N3O4 — CID 90279183

About [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid

[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid (PubChem CID 90279183) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
• PubChem CID: 90279183
• Molecular Formula: C37H41N3O4
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.31
• IUPAC Name: [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CCCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H41N3O4/c41-36(35(40-37(42)43)34(29-17-6-2-7-18-29)30-19-8-3-9-20-30)39-33-22-11-10-16-28(33)23-24-32-25-38-31(26-44-32)21-12-15-27-13-4-1-5-14-27/h1-11,13-14,16-20,22,31-32,34-35,38,40H,12,15,21,23-26H2,(H,39,41)(H,42,43)/t31-,32-,35+/m1/s1
• InChIKey: LTUVDOYYQZXKPD-FAJRIDIVSA-N
• XLogP: 6.41
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid (CID 90279183) is [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CCCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

The InChIKey is LTUVDOYYQZXKPD-FAJRIDIVSA-N. The full InChI is InChI=1S/C37H41N3O4/c41-36(35(40-37(42)43)34(29-17-6-2-7-18-29)30-19-8-3-9-20-30)39-33-22-11-10-16-28(33)23-24-32-25-38-31(26-44-32)21-12-15-27-13-4-1-5-14-27/h1-11,13-14,16-20,22,31-32,34-35,38,40H,12,15,21,23-26H2,(H,39,41)(H,42,43)/t31-,32-,35+/m1/s1.

What are the key properties of [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?

[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid has a molecular weight of 591.75 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(3-phenylpropyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid is sourced from PubChem (CID 90279183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).