(2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid

C23H29N5O8S — CID 137348327

IUPAC(2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(=O)O)[C@@H](C)CS2)c2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C23H29N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,12,15-17,19,25,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t12-,15+,16+,17+,19+/m0/s1
InChIKeyXXVXTCZUKVAJAU-BMBOTXNISA-N
MW535.58 g/mol
LogP-0.73
Rot. Bonds8

About (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid

(2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid (PubChem CID 137348327) has the molecular formula C23H29N5O8S and a molecular weight of 535.58 g/mol. Its IUPAC name is (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
PubChem CID137348327
Molecular FormulaC23H29N5O8S
Molecular Weight535.58 g/mol
Exact Mass535.17
IUPAC Name(2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(=O)O)[C@@H](C)CS2)c2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C23H29N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,12,15-17,19,25,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t12-,15+,16+,17+,19+/m0/s1
InChIKeyXXVXTCZUKVAJAU-BMBOTXNISA-N
XLogP-0.73
TPSA185.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetate
CID 7021031
[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
CID 173444536
(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
potassium 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23672200
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
(8R)-8-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thiabicyclo[4.2.0]oct-5-ene-5-carboxylic acid
CID 91286249
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
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-phenylacetyl chloride
CID 13212084
sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88619668
S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
CID 152768522
(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 (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid (CID 137348327) is (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(=O)O)[C@@H](C)CS2)c2ccc(O)cc2)C(=O)C1=O.
What is the InChIKey of (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid?
The InChIKey is XXVXTCZUKVAJAU-BMBOTXNISA-N. The full InChI is InChI=1S/C23H29N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,12,15-17,19,25,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t12-,15+,16+,17+,19+/m0/s1.
What are the key properties of (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid?
(2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of -0.73, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 137348327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).