4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide

C15H23N9O5S — CID 70391048

IUPAC4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(CSC2N=NNN2C)C(=O)NC2CNC2=O)C(=O)C1=O
InChIInChI=1S/C15H23N9O5S/c1-3-23-4-5-24(13(28)12(23)27)14(29)18-9(7-30-15-19-20-21-22(15)2)11(26)17-8-6-16-10(8)25/h8-9,15H,3-7H2,1-2H3,(H,16,25)(H,17,26)(H,18,29)(H,19,21)
InChIKeyXXRSIQNVMFXWLV-UHFFFAOYSA-N
MW441.47 g/mol
LogP-2.80
Rot. Bonds7

About 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 70391048) has the molecular formula C15H23N9O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID70391048
Molecular FormulaC15H23N9O5S
Molecular Weight441.47 g/mol
Exact Mass441.15
IUPAC Name4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(CSC2N=NNN2C)C(=O)NC2CNC2=O)C(=O)C1=O
InChIInChI=1S/C15H23N9O5S/c1-3-23-4-5-24(13(28)12(23)27)14(29)18-9(7-30-15-19-20-21-22(15)2)11(26)17-8-6-16-10(8)25/h8-9,15H,3-7H2,1-2H3,(H,16,25)(H,17,26)(H,18,29)(H,19,21)
InChIKeyXXRSIQNVMFXWLV-UHFFFAOYSA-N
XLogP-2.80
TPSA167.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 5-2.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide (CID 70391048) is 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(CSC2N=NNN2C)C(=O)NC2CNC2=O)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is XXRSIQNVMFXWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N9O5S/c1-3-23-4-5-24(13(28)12(23)27)14(29)18-9(7-30-15-19-20-21-22(15)2)11(26)17-8-6-16-10(8)25/h8-9,15H,3-7H2,1-2H3,(H,16,25)(H,17,26)(H,18,29)(H,19,21).
What are the key properties of 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 441.47 g/mol, XLogP of -2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[3-[(1-methyl-2,5-dihydrotetrazol-5-yl)sulfanyl]-1-oxo-1-[(2-oxoazetidin-3-yl)amino]propan-2-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 70391048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).