(2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide

C31H29N3O4 — CID 87752402

IUPAC(2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc2ccccc12)[C@@H]1C/C(=N\OCc2ccccc2)CN1C(=O)COc1ccccc1
InChIInChI=1S/C31H29N3O4/c35-30(22-37-27-15-5-2-6-16-27)34-20-26(33-38-21-23-10-3-1-4-11-23)18-29(34)31(36)32-19-25-14-9-13-24-12-7-8-17-28(24)25/h1-17,29H,18-22H2,(H,32,36)/b33-26+/t29-/m0/s1
InChIKeyIBMUSXSBECWIRX-APIBJDRMSA-N
MW507.59 g/mol
LogP4.71
Rot. Bonds9

About (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide

(2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide (PubChem CID 87752402) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
PubChem CID87752402
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name(2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc2ccccc12)[C@@H]1C/C(=N\OCc2ccccc2)CN1C(=O)COc1ccccc1
InChIInChI=1S/C31H29N3O4/c35-30(22-37-27-15-5-2-6-16-27)34-20-26(33-38-21-23-10-3-1-4-11-23)18-29(34)31(36)32-19-25-14-9-13-24-12-7-8-17-28(24)25/h1-17,29H,18-22H2,(H,32,36)/b33-26+/t29-/m0/s1
InChIKeyIBMUSXSBECWIRX-APIBJDRMSA-N
XLogP4.71
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.71
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-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
The IUPAC name of (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide (CID 87752402) is (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide is O=C(NCc1cccc2ccccc12)[C@@H]1C/C(=N\OCc2ccccc2)CN1C(=O)COc1ccccc1.
What is the InChIKey of (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
The InChIKey is IBMUSXSBECWIRX-APIBJDRMSA-N. The full InChI is InChI=1S/C31H29N3O4/c35-30(22-37-27-15-5-2-6-16-27)34-20-26(33-38-21-23-10-3-1-4-11-23)18-29(34)31(36)32-19-25-14-9-13-24-12-7-8-17-28(24)25/h1-17,29H,18-22H2,(H,32,36)/b33-26+/t29-/m0/s1.
What are the key properties of (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide?
(2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-N-(naphthalen-1-ylmethyl)-1-(2-phenoxyacetyl)-4-phenylmethoxyiminopyrrolidine-2-carboxamide is sourced from PubChem (CID 87752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).