methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate

C30H30N4O3 — CID 59706143

IUPACmethyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate
SMILESCO/C=N/[C@@H](CCc1ccccc1)C(=O)N[C@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIInChI=1S/C30H30N4O3/c1-37-22-33-27(17-16-23-10-4-2-5-11-23)29(35)34-28(24-12-6-3-7-13-24)30(36,25-14-8-18-31-20-25)26-15-9-19-32-21-26/h2-15,18-22,27-28,36H,16-17H2,1H3,(H,34,35)/b33-22+/t27-,28+/m0/s1
InChIKeyJOKJIYQUSRHUQD-AKQYBKQMSA-N
MW494.60 g/mol
LogP4.25
Rot. Bonds11

About methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate

methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate (PubChem CID 59706143) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate
PubChem CID59706143
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Namemethyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate
SMILESCO/C=N/[C@@H](CCc1ccccc1)C(=O)N[C@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIInChI=1S/C30H30N4O3/c1-37-22-33-27(17-16-23-10-4-2-5-11-23)29(35)34-28(24-12-6-3-7-13-24)30(36,25-14-8-18-31-20-25)26-15-9-19-32-21-26/h2-15,18-22,27-28,36H,16-17H2,1H3,(H,34,35)/b33-22+/t27-,28+/m0/s1
InChIKeyJOKJIYQUSRHUQD-AKQYBKQMSA-N
XLogP4.25
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate?
The IUPAC name of methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate (CID 59706143) is methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate.
What is the SMILES notation for methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate?
The canonical SMILES for methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate is CO/C=N/[C@@H](CCc1ccccc1)C(=O)N[C@H](c1ccccc1)C(O)(c1cccnc1)c1cccnc1.
What is the InChIKey of methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate?
The InChIKey is JOKJIYQUSRHUQD-AKQYBKQMSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-37-22-33-27(17-16-23-10-4-2-5-11-23)29(35)34-28(24-12-6-3-7-13-24)30(36,25-14-8-18-31-20-25)26-15-9-19-32-21-26/h2-15,18-22,27-28,36H,16-17H2,1H3,(H,34,35)/b33-22+/t27-,28+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate?
methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate has a molecular weight of 494.60 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl]amino]-1-oxo-4-phenylbutan-2-yl]methanimidate is sourced from PubChem (CID 59706143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).