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

C26H26N4O5 — CID 67095406

IUPAC(2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)c1ncco1
InChIInChI=1S/C26H26N4O5/c1-29(26-27-14-15-35-26)25(34)23(32)20(16-18-8-4-2-5-9-18)28-24(33)21-12-13-22(31)30(21)17-19-10-6-3-7-11-19/h2-11,14-15,20-21H,12-13,16-17H2,1H3,(H,28,33)/t20?,21-/m0/s1
InChIKeyVHEPHMXVKSVKJW-LBAQZLPGSA-N
MW474.52 g/mol
LogP2.13
Rot. Bonds9

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

(2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67095406) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67095406
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)c1ncco1
InChIInChI=1S/C26H26N4O5/c1-29(26-27-14-15-35-26)25(34)23(32)20(16-18-8-4-2-5-9-18)28-24(33)21-12-13-22(31)30(21)17-19-10-6-3-7-11-19/h2-11,14-15,20-21H,12-13,16-17H2,1H3,(H,28,33)/t20?,21-/m0/s1
InChIKeyVHEPHMXVKSVKJW-LBAQZLPGSA-N
XLogP2.13
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 67095406) is (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is CN(C(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)c1ncco1.
What is the InChIKey of (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VHEPHMXVKSVKJW-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-29(26-27-14-15-35-26)25(34)23(32)20(16-18-8-4-2-5-9-18)28-24(33)21-12-13-22(31)30(21)17-19-10-6-3-7-11-19/h2-11,14-15,20-21H,12-13,16-17H2,1H3,(H,28,33)/t20?,21-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67095406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).