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

C26H26N4O5 — CID 66644700

IUPAC1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1ncco1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H26N4O5/c31-23-12-11-21(30(23)17-19-9-5-2-6-10-19)25(33)29-20(15-18-7-3-1-4-8-18)24(32)26(34)28-16-22-27-13-14-35-22/h1-10,13-14,20-21H,11-12,15-17H2,(H,28,34)(H,29,33)
InChIKeyNCWOPWPBIXZIDB-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.78
Rot. Bonds10

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

1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 66644700) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID66644700
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1ncco1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H26N4O5/c31-23-12-11-21(30(23)17-19-9-5-2-6-10-19)25(33)29-20(15-18-7-3-1-4-8-18)24(32)26(34)28-16-22-27-13-14-35-22/h1-10,13-14,20-21H,11-12,15-17H2,(H,28,34)(H,29,33)
InChIKeyNCWOPWPBIXZIDB-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 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 66644700) is 1-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 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C(NCc1ncco1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NCWOPWPBIXZIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c31-23-12-11-21(30(23)17-19-9-5-2-6-10-19)25(33)29-20(15-18-7-3-1-4-8-18)24(32)26(34)28-16-22-27-13-14-35-22/h1-10,13-14,20-21H,11-12,15-17H2,(H,28,34)(H,29,33).
What are the key properties of 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
1-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 1-benzyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66644700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).