dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate

C37H38N2O5 — CID 11093149

About dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate

dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate (PubChem CID 11093149) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate
• PubChem CID: 11093149
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C37H38N2O5/c1-42-35(40)34(36(41)43-2)32(29-18-13-17-28(25-29)27-15-7-4-8-16-27)26-38-39-24-14-23-33(39)37(44-3,30-19-9-5-10-20-30)31-21-11-6-12-22-31/h4-13,15-22,25-26,32-34H,14,23-24H2,1-3H3/b38-26+/t32-,33+/m1/s1
• InChIKey: ORJJHTPQUVLXDW-IUGMPYMESA-N
• XLogP: 6.44
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate?

The IUPAC name of dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate (CID 11093149) is dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate?

The canonical SMILES for dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)c1cccc(-c2ccccc2)c1.

What is the InChIKey of dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate?

The InChIKey is ORJJHTPQUVLXDW-IUGMPYMESA-N. The full InChI is InChI=1S/C37H38N2O5/c1-42-35(40)34(36(41)43-2)32(29-18-13-17-28(25-29)27-15-7-4-8-16-27)26-38-39-24-14-23-33(39)37(44-3,30-19-9-5-10-20-30)31-21-11-6-12-22-31/h4-13,15-22,25-26,32-34H,14,23-24H2,1-3H3/b38-26+/t32-,33+/m1/s1.

What are the key properties of dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate?

dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate has a molecular weight of 590.72 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate is sourced from PubChem (CID 11093149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).