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

C25H24Cl3N5O8 — CID 154476794

IUPAC2,2,2-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
SMILESCCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OCC(Cl)(Cl)Cl)=C(C)C(=O)[C@H]23)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C25H24Cl3N5O8/c1-3-31-9-10-32(22(38)21(31)37)24(40)30-14(13-7-5-4-6-8-13)19(35)29-15-17-18(34)12(2)16(33(17)20(15)36)23(39)41-11-25(26,27)28/h4-8,14-15,17H,3,9-11H2,1-2H3,(H,29,35)(H,30,40)/t14?,15?,17-/m0/s1
InChIKeyMOJRLXWBFNBBPR-DQPZFDDXSA-N
MW628.85 g/mol
LogP0.59
Rot. Bonds7

About 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

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 (PubChem CID 154476794) has the molecular formula C25H24Cl3N5O8 and a molecular weight of 628.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID154476794
Molecular FormulaC25H24Cl3N5O8
Molecular Weight628.85 g/mol
Exact Mass627.07
IUPAC Name2,2,2-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
SMILESCCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OCC(Cl)(Cl)Cl)=C(C)C(=O)[C@H]23)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C25H24Cl3N5O8/c1-3-31-9-10-32(22(38)21(31)37)24(40)30-14(13-7-5-4-6-8-13)19(35)29-15-17-18(34)12(2)16(33(17)20(15)36)23(39)41-11-25(26,27)28/h4-8,14-15,17H,3,9-11H2,1-2H3,(H,29,35)(H,30,40)/t14?,15?,17-/m0/s1
InChIKeyMOJRLXWBFNBBPR-DQPZFDDXSA-N
XLogP0.59
TPSA162.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.85
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,2,2-trichloroethyl (6R)-4-diazo-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173424666
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
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
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
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl chloride
CID 13212084
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
(6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621616
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56632333
butyl (6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56624420
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OCC(Cl)(Cl)Cl)=C(C)C(=O)[C@H]23)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is MOJRLXWBFNBBPR-DQPZFDDXSA-N. The full InChI is InChI=1S/C25H24Cl3N5O8/c1-3-31-9-10-32(22(38)21(31)37)24(40)30-14(13-7-5-4-6-8-13)19(35)29-15-17-18(34)12(2)16(33(17)20(15)36)23(39)41-11-25(26,27)28/h4-8,14-15,17H,3,9-11H2,1-2H3,(H,29,35)(H,30,40)/t14?,15?,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 628.85 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154476794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).