N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C21H23N3O5S — CID 66644716

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O5S/c22-20(26)19(25)17(13-15-7-3-1-4-8-15)23-21(27)18-11-12-30(28,29)24(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,22,26)(H,23,27)
InChIKeyPHFWBSXRDCWXMM-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.37
Rot. Bonds8

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 66644716) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID66644716
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O5S/c22-20(26)19(25)17(13-15-7-3-1-4-8-15)23-21(27)18-11-12-30(28,29)24(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,22,26)(H,23,27)
InChIKeyPHFWBSXRDCWXMM-UHFFFAOYSA-N
XLogP0.37
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 66644716) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is PHFWBSXRDCWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c22-20(26)19(25)17(13-15-7-3-1-4-8-15)23-21(27)18-11-12-30(28,29)24(18)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H2,22,26)(H,23,27).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 66644716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).