(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H23N3O5S — CID 14480361

IUPAC(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOCCn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)nc2ccccc21
InChIInChI=1S/C19H23N3O5S/c1-19(2)14(18(25)26)22-16(24)12(17(22)28-19)13(23)15-20-10-6-4-5-7-11(10)21(15)8-9-27-3/h4-7,12-14,17,23H,8-9H2,1-3H3,(H,25,26)/t12-,13+,14+,17-/m1/s1
InChIKeyLCCZWLNOWZCHMO-XJIUQZFPSA-N
MW405.48 g/mol
LogP1.48
Rot. Bonds6

About (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 14480361) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID14480361
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOCCn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)nc2ccccc21
InChIInChI=1S/C19H23N3O5S/c1-19(2)14(18(25)26)22-16(24)12(17(22)28-19)13(23)15-20-10-6-4-5-7-11(10)21(15)8-9-27-3/h4-7,12-14,17,23H,8-9H2,1-3H3,(H,25,26)/t12-,13+,14+,17-/m1/s1
InChIKeyLCCZWLNOWZCHMO-XJIUQZFPSA-N
XLogP1.48
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-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,6R)-6-[(S)-[1-(fluoromethyl)benzimidazol-2-yl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480369
(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480408
potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23709973
(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70505776
(R)-[1-(2-methoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 40699008
(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347728
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577973
2-amino-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethanol
CID 66167951
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
2-methoxy-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethanamine
CID 81078269
(2S,5R,6R)-6-[(1S)-2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70348141
1-[1-(2-methoxyethyl)benzimidazol-2-yl]propan-1-amine
CID 62388121

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 14480361) is (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COCCn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)nc2ccccc21.
What is the InChIKey of (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LCCZWLNOWZCHMO-XJIUQZFPSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-19(2)14(18(25)26)22-16(24)12(17(22)28-19)13(23)15-20-10-6-4-5-7-11(10)21(15)8-9-27-3/h4-7,12-14,17,23H,8-9H2,1-3H3,(H,25,26)/t12-,13+,14+,17-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 14480361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).