benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H27NO4S — CID 101085167

IUPACbenzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO4S/c1-23(2,28)17-20(26)25-19(24(3,4)30-21(17)25)22(27)29-18(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-19,21,28H,1-4H3/t17-,19-,21+/m0/s1
InChIKeyUHSHSYIMDZTQKN-HFSMHLIXSA-N
MW425.55 g/mol
LogP3.77
Rot. Bonds5

About benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 101085167) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID101085167
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Namebenzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO4S/c1-23(2,28)17-20(26)25-19(24(3,4)30-21(17)25)22(27)29-18(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-19,21,28H,1-4H3/t17-,19-,21+/m0/s1
InChIKeyUHSHSYIMDZTQKN-HFSMHLIXSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76500315
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88752306
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
benzhydryl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334729
benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10324566
tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate
CID 164619689
benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 87877160
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70577517

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 101085167) is benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(O)[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UHSHSYIMDZTQKN-HFSMHLIXSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-23(2,28)17-20(26)25-19(24(3,4)30-21(17)25)22(27)29-18(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-19,21,28H,1-4H3/t17-,19-,21+/m0/s1.
What are the key properties of benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 101085167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).