N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C26H26N4O5 — CID 66643674

IUPACN-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(=O)NCc2ncco2)N1
InChIInChI=1S/C26H26N4O5/c31-22-12-11-20(29-22)26(34)30(17-19-9-5-2-6-10-19)21(15-18-7-3-1-4-8-18)24(32)25(33)28-16-23-27-13-14-35-23/h1-10,13-14,20-21H,11-12,15-17H2,(H,28,33)(H,29,31)
InChIKeyRLAFFGXHWAANLE-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.78
Rot. Bonds10

About N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 66643674) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID66643674
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC NameN-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(=O)NCc2ncco2)N1
InChIInChI=1S/C26H26N4O5/c31-22-12-11-20(29-22)26(34)30(17-19-9-5-2-6-10-19)21(15-18-7-3-1-4-8-18)24(32)25(33)28-16-23-27-13-14-35-23/h1-10,13-14,20-21H,11-12,15-17H2,(H,28,33)(H,29,31)
InChIKeyRLAFFGXHWAANLE-UHFFFAOYSA-N
XLogP1.78
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 66643674) is N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CCC(C(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)C(=O)NCc2ncco2)N1.
What is the InChIKey of N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RLAFFGXHWAANLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c31-22-12-11-20(29-22)26(34)30(17-19-9-5-2-6-10-19)21(15-18-7-3-1-4-8-18)24(32)25(33)28-16-23-27-13-14-35-23/h1-10,13-14,20-21H,11-12,15-17H2,(H,28,33)(H,29,31).
What are the key properties of N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66643674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).