4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide

C15H23N5O5S — CID 70578634

IUPAC4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@H](CCSC)C(=O)NC2CNC2=O)C(=O)C1=O
InChIInChI=1S/C15H23N5O5S/c1-3-19-5-6-20(14(24)13(19)23)15(25)18-9(4-7-26-2)12(22)17-10-8-16-11(10)21/h9-10H,3-8H2,1-2H3,(H,16,21)(H,17,22)(H,18,25)/t9-,10?/m1/s1
InChIKeyNBSRHFAXXUZJQD-YHMJZVADSA-N
MW385.45 g/mol
LogP-1.88
Rot. Bonds7

About 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 70578634) has the molecular formula C15H23N5O5S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID70578634
Molecular FormulaC15H23N5O5S
Molecular Weight385.45 g/mol
Exact Mass385.14
IUPAC Name4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@H](CCSC)C(=O)NC2CNC2=O)C(=O)C1=O
InChIInChI=1S/C15H23N5O5S/c1-3-19-5-6-20(14(24)13(19)23)15(25)18-9(4-7-26-2)12(22)17-10-8-16-11(10)21/h9-10H,3-8H2,1-2H3,(H,16,21)(H,17,22)(H,18,25)/t9-,10?/m1/s1
InChIKeyNBSRHFAXXUZJQD-YHMJZVADSA-N
XLogP-1.88
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
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 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide (CID 70578634) is 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)N[C@H](CCSC)C(=O)NC2CNC2=O)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is NBSRHFAXXUZJQD-YHMJZVADSA-N. The full InChI is InChI=1S/C15H23N5O5S/c1-3-19-5-6-20(14(24)13(19)23)15(25)18-9(4-7-26-2)12(22)17-10-8-16-11(10)21/h9-10H,3-8H2,1-2H3,(H,16,21)(H,17,22)(H,18,25)/t9-,10?/m1/s1.
What are the key properties of 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 385.45 g/mol, XLogP of -1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[(2-oxoazetidin-3-yl)amino]butan-2-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 70578634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).