methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C36H39N3O4S — CID 86578300

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 86578300) has the molecular formula C36H39N3O4S and a molecular weight of 609.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
• PubChem CID: 86578300
• Molecular Formula: C36H39N3O4S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.27
• IUPAC Name: methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CSc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H39N3O4S/c1-42-36(41)39-34(33(27-14-5-2-6-15-27)28-16-7-3-8-17-28)35(40)38-32-20-12-11-13-26(32)21-22-30-23-37-29(24-43-30)25-44-31-18-9-4-10-19-31/h2-20,29-30,33-34,37H,21-25H2,1H3,(H,38,40)(H,39,41)/t29-,30+,34-/m0/s1
• InChIKey: WKUNJKYZMIFUBG-LITRCPILSA-N
• XLogP: 6.26
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 86578300) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CSc2ccccc2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?

The InChIKey is WKUNJKYZMIFUBG-LITRCPILSA-N. The full InChI is InChI=1S/C36H39N3O4S/c1-42-36(41)39-34(33(27-14-5-2-6-15-27)28-16-7-3-8-17-28)35(40)38-32-20-12-11-13-26(32)21-22-30-23-37-29(24-43-30)25-44-31-18-9-4-10-19-31/h2-20,29-30,33-34,37H,21-25H2,1H3,(H,38,40)(H,39,41)/t29-,30+,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 609.79 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(phenylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 86578300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).