(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H28N6O10S — CID 88721328

IUPAC(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23NC=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C26H28N6O10S/c1-3-30-9-10-31(23(38)22(30)37)25(41)28-17(15-7-5-4-6-8-15)20(35)29-19-21(36)32-18(24(39)40)16(11-42-14(2)34)12-43-26(19,32)27-13-33/h4-8,13,17,19H,3,9-12H2,1-2H3,(H,27,33)(H,28,41)(H,29,35)(H,39,40)/t17?,19-,26?/m0/s1
InChIKeyYWAYHNUFDRTFGH-QMURQMLYSA-N
MW616.61 g/mol
LogP-1.50
Rot. Bonds10

About (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88721328) has the molecular formula C26H28N6O10S and a molecular weight of 616.61 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88721328
Molecular FormulaC26H28N6O10S
Molecular Weight616.61 g/mol
Exact Mass616.16
IUPAC Name(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23NC=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C26H28N6O10S/c1-3-30-9-10-31(23(38)22(30)37)25(41)28-17(15-7-5-4-6-8-15)20(35)29-19-21(36)32-18(24(39)40)16(11-42-14(2)34)12-43-26(19,32)27-13-33/h4-8,13,17,19H,3,9-12H2,1-2H3,(H,27,33)(H,28,41)(H,29,35)(H,39,40)/t17?,19-,26?/m0/s1
InChIKeyYWAYHNUFDRTFGH-QMURQMLYSA-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'}

Analyze (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(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
[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
CID 173444536
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
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
(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
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
sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173424951
benzyl (2S,5R,6S)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88619667
sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-(hydroxyamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173407092
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
(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
(6R,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[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 88626108

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88721328) is (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC23NC=O)c2ccccc2)C(=O)C1=O.
What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YWAYHNUFDRTFGH-QMURQMLYSA-N. The full InChI is InChI=1S/C26H28N6O10S/c1-3-30-9-10-31(23(38)22(30)37)25(41)28-17(15-7-5-4-6-8-15)20(35)29-19-21(36)32-18(24(39)40)16(11-42-14(2)34)12-43-26(19,32)27-13-33/h4-8,13,17,19H,3,9-12H2,1-2H3,(H,27,33)(H,28,41)(H,29,35)(H,39,40)/t17?,19-,26?/m0/s1.
What are the key properties of (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-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 (7S)-3-(acetyloxymethyl)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88721328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).