(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H25NO4S — CID 70549463

IUPAC(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@]2(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO4S/c1-14(25)17-19(26)24-20(17)29-22(2,3)23(24,21(27)28)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-18,20,25H,1-3H3,(H,27,28)/t14?,17-,20+,23-/m0/s1
InChIKeyXDRVBDLQDQYIPE-IJEHCOHUSA-N
MW411.52 g/mol
LogP3.33
Rot. Bonds5

About (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70549463) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70549463
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@]2(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO4S/c1-14(25)17-19(26)24-20(17)29-22(2,3)23(24,21(27)28)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-18,20,25H,1-3H3,(H,27,28)/t14?,17-,20+,23-/m0/s1
InChIKeyXDRVBDLQDQYIPE-IJEHCOHUSA-N
XLogP3.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-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)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547685
(2S,5R,6S)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547536
(2R,5R,6R)-2-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18634352
methyl (2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22828618
(2S,5R,6R)-6-bromo-2-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18602818
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6S)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70546315
(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 57113023
(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67864592
(2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67946347
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18924817
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70549463) is (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-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)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@]2(C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XDRVBDLQDQYIPE-IJEHCOHUSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-14(25)17-19(26)24-20(17)29-22(2,3)23(24,21(27)28)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-18,20,25H,1-3H3,(H,27,28)/t14?,17-,20+,23-/m0/s1.
What are the key properties of (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-2-benzhydryl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).