dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate

C33H38N2O5 — CID 12014703

IUPACdimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C33H38N2O5/c1-38-31(36)30(32(37)39-2)26(22-21-25-14-7-4-8-15-25)24-34-35-23-13-20-29(35)33(40-3,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24,26,29-30H,13,20-23H2,1-3H3/b34-24+/t26-,29-/m0/s1
InChIKeyNSVMDYBMLACSKB-HJUWVHAFSA-N
MW542.68 g/mol
LogP5.24
Rot. Bonds12

About dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate

dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate (PubChem CID 12014703) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
PubChem CID12014703
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Namedimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C33H38N2O5/c1-38-31(36)30(32(37)39-2)26(22-21-25-14-7-4-8-15-25)24-34-35-23-13-20-29(35)33(40-3,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24,26,29-30H,13,20-23H2,1-3H3/b34-24+/t26-,29-/m0/s1
InChIKeyNSVMDYBMLACSKB-HJUWVHAFSA-N
XLogP5.24
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate (CID 12014703) is dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)CCc1ccccc1.
What is the InChIKey of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
The InChIKey is NSVMDYBMLACSKB-HJUWVHAFSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-38-31(36)30(32(37)39-2)26(22-21-25-14-7-4-8-15-25)24-34-35-23-13-20-29(35)33(40-3,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24,26,29-30H,13,20-23H2,1-3H3/b34-24+/t26-,29-/m0/s1.
What are the key properties of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate has a molecular weight of 542.68 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate is sourced from PubChem (CID 12014703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).