2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide

C16H24N6O7 — CID 70544873

IUPAC2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2(OC)CNC2=O)C(=O)C1=O
InChIInChI=1S/C16H24N6O7/c1-4-21-5-6-22(13(26)12(21)25)15(28)19-9(7-10(23)17-2)11(24)20-16(29-3)8-18-14(16)27/h9H,4-8H2,1-3H3,(H,17,23)(H,18,27)(H,19,28)(H,20,24)
InChIKeyYFLYXXOYXRHYFZ-UHFFFAOYSA-N
MW412.40 g/mol
LogP-3.52
Rot. Bonds7

About 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide

2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide (PubChem CID 70544873) has the molecular formula C16H24N6O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide.

Molecular Properties

Compound Name2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide
PubChem CID70544873
Molecular FormulaC16H24N6O7
Molecular Weight412.40 g/mol
Exact Mass412.17
IUPAC Name2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2(OC)CNC2=O)C(=O)C1=O
InChIInChI=1S/C16H24N6O7/c1-4-21-5-6-22(13(26)12(21)25)15(28)19-9(7-10(23)17-2)11(24)20-16(29-3)8-18-14(16)27/h9H,4-8H2,1-3H3,(H,17,23)(H,18,27)(H,19,28)(H,20,24)
InChIKeyYFLYXXOYXRHYFZ-UHFFFAOYSA-N
XLogP-3.52
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-3.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide?
The IUPAC name of 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide (CID 70544873) is 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide.
What is the SMILES notation for 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide?
The canonical SMILES for 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide is CCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2(OC)CNC2=O)C(=O)C1=O.
What is the InChIKey of 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide?
The InChIKey is YFLYXXOYXRHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O7/c1-4-21-5-6-22(13(26)12(21)25)15(28)19-9(7-10(23)17-2)11(24)20-16(29-3)8-18-14(16)27/h9H,4-8H2,1-3H3,(H,17,23)(H,18,27)(H,19,28)(H,20,24).
What are the key properties of 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide?
2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide has a molecular weight of 412.40 g/mol, XLogP of -3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-(3-methoxy-2-oxoazetidin-3-yl)-N'-methylbutanediamide is sourced from PubChem (CID 70544873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).