benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

C28H26N2O6 — CID 13224498

IUPACbenzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC[C@]1(O)CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O6/c1-28(34)17-35-26-21(29-24(31)20-15-9-4-10-16-20)25(32)30(26)23(28)27(33)36-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21-23,26,34H,17H2,1H3,(H,29,31)/t21-,23-,26+,28-/m0/s1
InChIKeyCYPKTJDYBBVTTC-SRDJYALPSA-N
MW486.52 g/mol
LogP2.44
Rot. Bonds6

About benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 13224498) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID13224498
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namebenzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC[C@]1(O)CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O6/c1-28(34)17-35-26-21(29-24(31)20-15-9-4-10-16-20)25(32)30(26)23(28)27(33)36-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21-23,26,34H,17H2,1H3,(H,29,31)/t21-,23-,26+,28-/m0/s1
InChIKeyCYPKTJDYBBVTTC-SRDJYALPSA-N
XLogP2.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13065547
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22789309
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
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 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
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
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
(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516242
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 13224498) is benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is C[C@]1(O)CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is CYPKTJDYBBVTTC-SRDJYALPSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-28(34)17-35-26-21(29-24(31)20-15-9-4-10-16-20)25(32)30(26)23(28)27(33)36-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21-23,26,34H,17H2,1H3,(H,29,31)/t21-,23-,26+,28-/m0/s1.
What are the key properties of benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 13224498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).