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

C22H23N3O4 — CID 66644613

IUPAC(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O4/c23-21(28)20(27)17(13-15-7-3-1-4-8-15)24-22(29)18-11-12-19(26)25(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,28)(H,24,29)/t17?,18-/m0/s1
InChIKeyYTVFDUBYOHFAKS-ZVAWYAOSSA-N
MW393.44 g/mol
LogP0.96
Rot. Bonds8

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

(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 66644613) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide
PubChem CID66644613
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O4/c23-21(28)20(27)17(13-15-7-3-1-4-8-15)24-22(29)18-11-12-19(26)25(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,28)(H,24,29)/t17?,18-/m0/s1
InChIKeyYTVFDUBYOHFAKS-ZVAWYAOSSA-N
XLogP0.96
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide (CID 66644613) is (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YTVFDUBYOHFAKS-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-21(28)20(27)17(13-15-7-3-1-4-8-15)24-22(29)18-11-12-19(26)25(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,23,28)(H,24,29)/t17?,18-/m0/s1.
What are the key properties of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66644613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).