(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide

C34H33N3O4 — CID 87752107

IUPAC(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CO/N=C2\C[C@@H](C(=O)NCc3ccccc3)N(C(=O)C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C34H33N3O4/c1-40-30-19-17-26(18-20-30)24-41-36-29-21-31(33(38)35-22-25-11-5-2-6-12-25)37(23-29)34(39)32(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,31-32H,21-24H2,1H3,(H,35,38)/b36-29+/t31-/m0/s1
InChIKeyBMTXORUAJGVLCT-ZEYDKWTRSA-N
MW547.66 g/mol
LogP5.32
Rot. Bonds10

About (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide

(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide (PubChem CID 87752107) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
PubChem CID87752107
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Name(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CO/N=C2\C[C@@H](C(=O)NCc3ccccc3)N(C(=O)C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C34H33N3O4/c1-40-30-19-17-26(18-20-30)24-41-36-29-21-31(33(38)35-22-25-11-5-2-6-12-25)37(23-29)34(39)32(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,31-32H,21-24H2,1H3,(H,35,38)/b36-29+/t31-/m0/s1
InChIKeyBMTXORUAJGVLCT-ZEYDKWTRSA-N
XLogP5.32
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide (CID 87752107) is (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide is COc1ccc(CO/N=C2\C[C@@H](C(=O)NCc3ccccc3)N(C(=O)C(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
The InChIKey is BMTXORUAJGVLCT-ZEYDKWTRSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-40-30-19-17-26(18-20-30)24-41-36-29-21-31(33(38)35-22-25-11-5-2-6-12-25)37(23-29)34(39)32(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,31-32H,21-24H2,1H3,(H,35,38)/b36-29+/t31-/m0/s1.
What are the key properties of (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87752107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).