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

C22H26FN3O5S — CID 88612259

IUPAC(2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2F)CCCC1
InChIInChI=1S/C22H26FN3O5S/c1-21(2)16(20(29)30)26-18(28)15(19(26)32-21)24-17(27)14(12-8-4-5-9-13(12)23)25-31-22(3)10-6-7-11-22/h4-5,8-9,15-16,19H,6-7,10-11H2,1-3H3,(H,24,27)(H,29,30)/b25-14-/t15-,16-,19+/m0/s1
InChIKeySPBHAHARUIFGFD-JWWXUZEWSA-N
MW463.53 g/mol
LogP2.51
Rot. Bonds6

About (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)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-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88612259) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)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-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88612259
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Name(2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2F)CCCC1
InChIInChI=1S/C22H26FN3O5S/c1-21(2)16(20(29)30)26-18(28)15(19(26)32-21)24-17(27)14(12-8-4-5-9-13(12)23)25-31-22(3)10-6-7-11-22/h4-5,8-9,15-16,19H,6-7,10-11H2,1-3H3,(H,24,27)(H,29,30)/b25-14-/t15-,16-,19+/m0/s1
InChIKeySPBHAHARUIFGFD-JWWXUZEWSA-N
XLogP2.51
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (2S,5R,6S)-6-[[(2Z)-2-(2-chloro-6-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88612284
(2S,5R,6R)-6-[[2-(2-chlorophenyl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 86732914
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88783030
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
(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
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 53432432
sodium;(5R)-3,3-dimethyl-7-oxo-6-[[2-(2-phenoxycarbonylphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 173435846
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)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-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88612259) is (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)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-fluorophenyl)-2-(1-methylcyclopentyl)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-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(O/N=C(\C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2F)CCCC1.
What is the InChIKey of (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SPBHAHARUIFGFD-JWWXUZEWSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-21(2)16(20(29)30)26-18(28)15(19(26)32-21)24-17(27)14(12-8-4-5-9-13(12)23)25-31-22(3)10-6-7-11-22/h4-5,8-9,15-16,19H,6-7,10-11H2,1-3H3,(H,24,27)(H,29,30)/b25-14-/t15-,16-,19+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)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-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[(2Z)-2-(2-fluorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88612259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).