(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N6O6S2 — CID 10790959

IUPAC(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)C(C)C)n1
InChIInChI=1S/C18H22N6O6S2/c1-7(2)10(19)13(25)22-18-20-8(6-32-18)11(23-30-3)14(26)21-12-15(27)24-9(17(28)29)4-5-31-16(12)24/h4,6-7,10,12,16H,5,19H2,1-3H3,(H,21,26)(H,28,29)(H,20,22,25)/b23-11-/t10-,12+,16+/m0/s1
InChIKeyLUEPUVXHYASXKZ-NJOXOFJJSA-N
MW482.54 g/mol
LogP-0.22
Rot. Bonds8

About (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10790959) has the molecular formula C18H22N6O6S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10790959
Molecular FormulaC18H22N6O6S2
Molecular Weight482.54 g/mol
Exact Mass482.10
IUPAC Name(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)C(C)C)n1
InChIInChI=1S/C18H22N6O6S2/c1-7(2)10(19)13(25)22-18-20-8(6-32-18)11(23-30-3)14(26)21-12-15(27)24-9(17(28)29)4-5-31-16(12)24/h4,6-7,10,12,16H,5,19H2,1-3H3,(H,21,26)(H,28,29)(H,20,22,25)/b23-11-/t10-,12+,16+/m0/s1
InChIKeyLUEPUVXHYASXKZ-NJOXOFJJSA-N
XLogP-0.22
TPSA176.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10816437
(6R,7R)-7-[[(2Z)-2-[2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934879
1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 139646266
2,2-dimethylpropanoyloxymethyl 7-[[2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394888
(6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12775103
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23706127
(6R)-7-[[(2E)-2-(carboxymethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607950
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54279474
[(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride
CID 10651976
ethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139906160
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712321
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54280580

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10790959) is (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)C(C)C)n1.
What is the InChIKey of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LUEPUVXHYASXKZ-NJOXOFJJSA-N. The full InChI is InChI=1S/C18H22N6O6S2/c1-7(2)10(19)13(25)22-18-20-8(6-32-18)11(23-30-3)14(26)21-12-15(27)24-9(17(28)29)4-5-31-16(12)24/h4,6-7,10,12,16H,5,19H2,1-3H3,(H,21,26)(H,28,29)(H,20,22,25)/b23-11-/t10-,12+,16+/m0/s1.
What are the key properties of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10790959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).