2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H22N4O5S — CID 10139841

IUPAC2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCC(c1ccccc1)c1ccccc1)[C@H]1[C@H](Cn2ccnn2)S(=O)(=O)C2CC(=O)N21
InChIInChI=1S/C23H22N4O5S/c28-20-13-21-27(20)22(19(33(21,30)31)14-26-12-11-24-25-26)23(29)32-15-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-19,21-22H,13-15H2/t19-,21?,22+/m0/s1
InChIKeyHNPQSAHWOUZPIX-KFEBLCFASA-N
MW466.52 g/mol
LogP1.38
Rot. Bonds7

About 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10139841) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10139841
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCC(c1ccccc1)c1ccccc1)[C@H]1[C@H](Cn2ccnn2)S(=O)(=O)C2CC(=O)N21
InChIInChI=1S/C23H22N4O5S/c28-20-13-21-27(20)22(19(33(21,30)31)14-26-12-11-24-25-26)23(29)32-15-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-19,21-22H,13-15H2/t19-,21?,22+/m0/s1
InChIKeyHNPQSAHWOUZPIX-KFEBLCFASA-N
XLogP1.38
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 135033444
3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 118514480
benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281
2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 58607838
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430724
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
3-methyl-7-oxo-4-sulfanyl-3-(triazol-1-ylmethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 141440115
(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 154268330
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

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10139841) is 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCC(c1ccccc1)c1ccccc1)[C@H]1[C@H](Cn2ccnn2)S(=O)(=O)C2CC(=O)N21.
What is the InChIKey of 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HNPQSAHWOUZPIX-KFEBLCFASA-N. The full InChI is InChI=1S/C23H22N4O5S/c28-20-13-21-27(20)22(19(33(21,30)31)14-26-12-11-24-25-26)23(29)32-15-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,18-19,21-22H,13-15H2/t19-,21?,22+/m0/s1.
What are the key properties of 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10139841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).