(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

C26H28N6O10S — CID 56621616

IUPAC(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
SMILESCCN1CCN(C(=O)NC(C(=O)NC(OC(C)=O)C2=C(C(=O)O)N3C(=O)[C@H](NC=O)[C@H]3SC2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C26H28N6O10S/c1-3-30-9-10-31(23(38)22(30)37)26(41)28-16(14-7-5-4-6-8-14)19(35)29-20(42-13(2)34)15-11-43-24-17(27-12-33)21(36)32(24)18(15)25(39)40/h4-8,12,16-17,20,24H,3,9-11H2,1-2H3,(H,27,33)(H,28,41)(H,29,35)(H,39,40)/t16?,17-,20?,24+/m0/s1
InChIKeyBWZFOSJDBHQHGL-YSGCCLFSSA-N
MW616.61 g/mol
LogP-1.50
Rot. Bonds10

About (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

(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 (PubChem CID 56621616) has the molecular formula C26H28N6O10S and a molecular weight of 616.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56621616
Molecular FormulaC26H28N6O10S
Molecular Weight616.61 g/mol
Exact Mass616.16
IUPAC Name(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
SMILESCCN1CCN(C(=O)NC(C(=O)NC(OC(C)=O)C2=C(C(=O)O)N3C(=O)[C@H](NC=O)[C@H]3SC2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C26H28N6O10S/c1-3-30-9-10-31(23(38)22(30)37)26(41)28-16(14-7-5-4-6-8-14)19(35)29-20(42-13(2)34)15-11-43-24-17(27-12-33)21(36)32(24)18(15)25(39)40/h4-8,12,16-17,20,24H,3,9-11H2,1-2H3,(H,27,33)(H,28,41)(H,29,35)(H,39,40)/t16?,17-,20?,24+/m0/s1
InChIKeyBWZFOSJDBHQHGL-YSGCCLFSSA-N
XLogP-1.50
TPSA211.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.61
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18599193
(6R,7S)-3-[acetyloxy-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]methyl]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56634943
tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18599208
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
tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56609539
benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56621796
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
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,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88652144
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)NC(C(=O)NC(OC(C)=O)C2=C(C(=O)O)N3C(=O)[C@H](NC=O)[C@H]3SC2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of (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?
The InChIKey is BWZFOSJDBHQHGL-YSGCCLFSSA-N. The full InChI is InChI=1S/C26H28N6O10S/c1-3-30-9-10-31(23(38)22(30)37)26(41)28-16(14-7-5-4-6-8-14)19(35)29-20(42-13(2)34)15-11-43-24-17(27-12-33)21(36)32(24)18(15)25(39)40/h4-8,12,16-17,20,24H,3,9-11H2,1-2H3,(H,27,33)(H,28,41)(H,29,35)(H,39,40)/t16?,17-,20?,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.61 g/mol, XLogP of -1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56621616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).