(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H30N6O6S2 — CID 88627228

IUPAC(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)C1CCC(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2csc(N)n2)CC1
InChIInChI=1S/C22H30N6O6S2/c1-22(2)15(20(32)33)28-18(31)14(19(28)36-22)25-16(29)13(12-9-35-21(23)24-12)26-34-11-7-5-10(6-8-11)17(30)27(3)4/h9-11,14-15,19H,5-8H2,1-4H3,(H2,23,24)(H,25,29)(H,32,33)/b26-13-/t10?,11?,14-,15-,19+/m0/s1
InChIKeyYYHVKIBVKULJJG-WPVLLZSMSA-N
MW538.65 g/mol
LogP0.72
Rot. Bonds7

About (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88627228) has the molecular formula C22H30N6O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88627228
Molecular FormulaC22H30N6O6S2
Molecular Weight538.65 g/mol
Exact Mass538.17
IUPAC Name(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCN(C)C(=O)C1CCC(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2csc(N)n2)CC1
InChIInChI=1S/C22H30N6O6S2/c1-22(2)15(20(32)33)28-18(31)14(19(28)36-22)25-16(29)13(12-9-35-21(23)24-12)26-34-11-7-5-10(6-8-11)17(30)27(3)4/h9-11,14-15,19H,5-8H2,1-4H3,(H2,23,24)(H,25,29)(H,32,33)/b26-13-/t10?,11?,14-,15-,19+/m0/s1
InChIKeyYYHVKIBVKULJJG-WPVLLZSMSA-N
XLogP0.72
TPSA167.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 50.72
H-Bond Donors ≤ 53
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 (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1,1-dioxothiolan-3-yl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627060
(2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627236
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627025
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627195
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88663845
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627181
sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627235
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3,3-dichloroprop-2-enoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627640
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627232
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627233
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetate
CID 88628135
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57262871

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88627228) is (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CN(C)C(=O)C1CCC(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2csc(N)n2)CC1.
What is the InChIKey of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YYHVKIBVKULJJG-WPVLLZSMSA-N. The full InChI is InChI=1S/C22H30N6O6S2/c1-22(2)15(20(32)33)28-18(31)14(19(28)36-22)25-16(29)13(12-9-35-21(23)24-12)26-34-11-7-5-10(6-8-11)17(30)27(3)4/h9-11,14-15,19H,5-8H2,1-4H3,(H2,23,24)(H,25,29)(H,32,33)/b26-13-/t10?,11?,14-,15-,19+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88627228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).