S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate

C20H23N5O6S — CID 152768522

IUPACS-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N[C@@H]2SC(C)=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H23N5O6S/c1-3-24-9-10-25(19(30)18(24)29)20(31)22-13(12-7-5-4-6-8-12)15(27)21-14-16(28)23-17(14)32-11(2)26/h4-8,13-14,17H,3,9-10H2,1-2H3,(H,21,27)(H,22,31)(H,23,28)/t13-,14-,17-/m1/s1
InChIKeyBMPDYAADFJEQAK-CKEIUWERSA-N
MW461.50 g/mol
LogP-0.65
Rot. Bonds6

About S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate

S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate (PubChem CID 152768522) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
PubChem CID152768522
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC NameS-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N[C@@H]2SC(C)=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C20H23N5O6S/c1-3-24-9-10-25(19(30)18(24)29)20(31)22-13(12-7-5-4-6-8-12)15(27)21-14-16(28)23-17(14)32-11(2)26/h4-8,13-14,17H,3,9-10H2,1-2H3,(H,21,27)(H,22,31)(H,23,28)/t13-,14-,17-/m1/s1
InChIKeyBMPDYAADFJEQAK-CKEIUWERSA-N
XLogP-0.65
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate with MolForge

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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
(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
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
[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
CID 173444536
2,2-dimethylpropanoyl (6S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88719700
2,2,2-trichloroethyl (5S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154476794
(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 156596613
(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 14977756
4-ethyl-2,3-dioxo-N-(2-oxo-1-phenylethyl)piperazine-1-carboxamide
CID 19880173
(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13127374

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate?
The IUPAC name of S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate (CID 152768522) is S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate.
What is the SMILES notation for S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate?
The canonical SMILES for S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N[C@@H]2SC(C)=O)c2ccccc2)C(=O)C1=O.
What is the InChIKey of S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate?
The InChIKey is BMPDYAADFJEQAK-CKEIUWERSA-N. The full InChI is InChI=1S/C20H23N5O6S/c1-3-24-9-10-25(19(30)18(24)29)20(31)22-13(12-7-5-4-6-8-12)15(27)21-14-16(28)23-17(14)32-11(2)26/h4-8,13-14,17H,3,9-10H2,1-2H3,(H,21,27)(H,22,31)(H,23,28)/t13-,14-,17-/m1/s1.
What are the key properties of S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate?
S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate has a molecular weight of 461.50 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate is sourced from PubChem (CID 152768522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).