ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate

C18H26N6O8 — CID 70391775

IUPACethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CNC1=O
InChIInChI=1S/C18H26N6O8/c1-3-23-5-6-24(17(30)16(23)29)18(31)22-10(15(28)21-11-8-20-14(11)27)7-12(25)19-9-13(26)32-4-2/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,28)(H,22,31)
InChIKeyPULIPLFKSJATOE-UHFFFAOYSA-N
MW454.44 g/mol
LogP-3.56
Rot. Bonds9

About ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate

ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate (PubChem CID 70391775) has the molecular formula C18H26N6O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate
PubChem CID70391775
Molecular FormulaC18H26N6O8
Molecular Weight454.44 g/mol
Exact Mass454.18
IUPAC Nameethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CNC1=O
InChIInChI=1S/C18H26N6O8/c1-3-23-5-6-24(17(30)16(23)29)18(31)22-10(15(28)21-11-8-20-14(11)27)7-12(25)19-9-13(26)32-4-2/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,28)(H,22,31)
InChIKeyPULIPLFKSJATOE-UHFFFAOYSA-N
XLogP-3.56
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 5-3.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate (CID 70391775) is ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate is CCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CNC1=O.
What is the InChIKey of ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate?
The InChIKey is PULIPLFKSJATOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O8/c1-3-23-5-6-24(17(30)16(23)29)18(31)22-10(15(28)21-11-8-20-14(11)27)7-12(25)19-9-13(26)32-4-2/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,28)(H,22,31).
What are the key properties of ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate?
ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate has a molecular weight of 454.44 g/mol, XLogP of -3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxo-4-[(2-oxoazetidin-3-yl)amino]butanoyl]amino]acetate is sourced from PubChem (CID 70391775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).