benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate

C29H27NO5S — CID 11103114

IUPACbenzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@]3(C[C@H]3c3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C29H27NO5S/c1-28(2)24(25(31)35-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21)30-26(32)29(27(30)36(28,33)34)18-22(29)19-12-6-3-7-13-19/h3-17,22-24,27H,18H2,1-2H3/t22-,24-,27+,29-/m0/s1
InChIKeyQEEHFTJSPQGAEW-PABBBREUSA-N
MW501.60 g/mol
LogP4.24
Rot. Bonds5

About benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate

benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate (PubChem CID 11103114) has the molecular formula C29H27NO5S and a molecular weight of 501.60 g/mol. Its IUPAC name is benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
PubChem CID11103114
Molecular FormulaC29H27NO5S
Molecular Weight501.60 g/mol
Exact Mass501.16
IUPAC Namebenzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@]3(C[C@H]3c3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C29H27NO5S/c1-28(2)24(25(31)35-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21)30-26(32)29(27(30)36(28,33)34)18-22(29)19-12-6-3-7-13-19/h3-17,22-24,27H,18H2,1-2H3/t22-,24-,27+,29-/m0/s1
InChIKeyQEEHFTJSPQGAEW-PABBBREUSA-N
XLogP4.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate with MolForge

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Related Compounds

benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-2'-prop-2-enoxyspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate
CID 10184391
benzhydryl (2S,5R,6R)-6-bromo-6-iodo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11039312
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-prop-2-enyl-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53316467
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
benzhydryl (2S,5R)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91612168
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
benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90891065
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
The IUPAC name of benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate (CID 11103114) is benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@]3(C[C@H]3c3ccccc3)[C@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
The InChIKey is QEEHFTJSPQGAEW-PABBBREUSA-N. The full InChI is InChI=1S/C29H27NO5S/c1-28(2)24(25(31)35-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21)30-26(32)29(27(30)36(28,33)34)18-22(29)19-12-6-3-7-13-19/h3-17,22-24,27H,18H2,1-2H3/t22-,24-,27+,29-/m0/s1.
What are the key properties of benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate?
benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,2'S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-2'-phenylspiro[4λ6-thia-1-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 11103114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).