[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate

C17H20N4O6 — CID 173444536

IUPAC[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
SMILESCCN1CCN(C(=O)NC(C(=O)NCOC=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C17H20N4O6/c1-2-20-8-9-21(16(25)15(20)24)17(26)19-13(12-6-4-3-5-7-12)14(23)18-10-27-11-22/h3-7,11,13H,2,8-10H2,1H3,(H,18,23)(H,19,26)
InChIKeyKIHNYHXVRWKYKI-UHFFFAOYSA-N
MW376.37 g/mol
LogP-0.63
Rot. Bonds7

About [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate

[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate (PubChem CID 173444536) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate.

Molecular Properties

Compound Name[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
PubChem CID173444536
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
SMILESCCN1CCN(C(=O)NC(C(=O)NCOC=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C17H20N4O6/c1-2-20-8-9-21(16(25)15(20)24)17(26)19-13(12-6-4-3-5-7-12)14(23)18-10-27-11-22/h3-7,11,13H,2,8-10H2,1H3,(H,18,23)(H,19,26)
InChIKeyKIHNYHXVRWKYKI-UHFFFAOYSA-N
XLogP-0.63
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl chloride
CID 13212084
4-ethyl-2,3-dioxo-N-(2-oxo-1-phenylethyl)piperazine-1-carboxamide
CID 19880173
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetate
CID 7021031
potassium (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
CID 23692943
[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid
CID 134814907
S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
CID 152768522
4-ethyl-N-[2-(methylamino)-2-oxo-1-phenylethyl]-2,3-dioxopiperazine-1-carboxamide;yttrium
CID 59188807
4-ethyl-2,3-dioxo-N-[2-oxo-1-(4-phenylmethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 54395902
sodium 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23702394
(2S,5R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59024672

Frequently Asked Questions

What is the IUPAC name of [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate?
The IUPAC name of [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate (CID 173444536) is [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate.
What is the SMILES notation for [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate?
The canonical SMILES for [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate is CCN1CCN(C(=O)NC(C(=O)NCOC=O)c2ccccc2)C(=O)C1=O.
What is the InChIKey of [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate?
The InChIKey is KIHNYHXVRWKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-2-20-8-9-21(16(25)15(20)24)17(26)19-13(12-6-4-3-5-7-12)14(23)18-10-27-11-22/h3-7,11,13H,2,8-10H2,1H3,(H,18,23)(H,19,26).
What are the key properties of [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate?
[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate has a molecular weight of 376.37 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate is sourced from PubChem (CID 173444536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).