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

C28H31N5O9S — CID 88719700

IUPAC2,2-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
SMILESCCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OC(=O)C(C)(C)C)=C(C)C(=O)S[C@@H]23)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C28H31N5O9S/c1-6-31-12-13-32(22(37)21(31)36)27(41)30-16(15-10-8-7-9-11-15)19(34)29-17-20(35)33-18(14(2)25(39)43-23(17)33)24(38)42-26(40)28(3,4)5/h7-11,16-17,23H,6,12-13H2,1-5H3,(H,29,34)(H,30,41)/t16?,17?,23-/m0/s1
InChIKeyHNDUFXYNOIYVJX-OCJFHSIUSA-N
MW613.65 g/mol
LogP0.44
Rot. Bonds6

About 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

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 (PubChem CID 88719700) has the molecular formula C28H31N5O9S and a molecular weight of 613.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID88719700
Molecular FormulaC28H31N5O9S
Molecular Weight613.65 g/mol
Exact Mass613.18
IUPAC Name2,2-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
SMILESCCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OC(=O)C(C)(C)C)=C(C)C(=O)S[C@@H]23)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C28H31N5O9S/c1-6-31-12-13-32(22(37)21(31)36)27(41)30-16(15-10-8-7-9-11-15)19(34)29-17-20(35)33-18(14(2)25(39)43-23(17)33)24(38)42-26(40)28(3,4)5/h7-11,16-17,23H,6,12-13H2,1-5H3,(H,29,34)(H,30,41)/t16?,17?,23-/m0/s1
InChIKeyHNDUFXYNOIYVJX-OCJFHSIUSA-N
XLogP0.44
TPSA179.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
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
(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
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
(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
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
(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
S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
CID 152768522
benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
CID 88719413
benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713650
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[4-[[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]carbonylamino]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88720704
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OC(=O)C(C)(C)C)=C(C)C(=O)S[C@@H]23)c2ccccc2)C(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is HNDUFXYNOIYVJX-OCJFHSIUSA-N. The full InChI is InChI=1S/C28H31N5O9S/c1-6-31-12-13-32(22(37)21(31)36)27(41)30-16(15-10-8-7-9-11-15)19(34)29-17-20(35)33-18(14(2)25(39)43-23(17)33)24(38)42-26(40)28(3,4)5/h7-11,16-17,23H,6,12-13H2,1-5H3,(H,29,34)(H,30,41)/t16?,17?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.65 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88719700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).