trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C31H28N2O6S — CID 22788373

IUPACtrityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)C(C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N2C(=O)C(N3C(=O)CCC3=O)[C@@H]2S1=O
InChIInChI=1S/C31H28N2O6S/c1-30(2)26(33-27(36)25(28(33)40(30)38)32-23(34)18-19-24(32)35)29(37)39-31(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25-26,28H,18-19H2,1-2H3/t25?,26?,28-,40?/m0/s1
InChIKeyPVJSJCCBMRTBQJ-MJBSYVBBSA-N
MW556.64 g/mol
LogP3.12
Rot. Bonds6

About trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22788373) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametrityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22788373
Molecular FormulaC31H28N2O6S
Molecular Weight556.64 g/mol
Exact Mass556.17
IUPAC Nametrityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)C(C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N2C(=O)C(N3C(=O)CCC3=O)[C@@H]2S1=O
InChIInChI=1S/C31H28N2O6S/c1-30(2)26(33-27(36)25(28(33)40(30)38)32-23(34)18-19-24(32)35)29(37)39-31(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25-26,28H,18-19H2,1-2H3/t25?,26?,28-,40?/m0/s1
InChIKeyPVJSJCCBMRTBQJ-MJBSYVBBSA-N
XLogP3.12
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22788373) is trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)C(C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)N2C(=O)C(N3C(=O)CCC3=O)[C@@H]2S1=O.
What is the InChIKey of trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PVJSJCCBMRTBQJ-MJBSYVBBSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-30(2)26(33-27(36)25(28(33)40(30)38)32-23(34)18-19-24(32)35)29(37)39-31(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25-26,28H,18-19H2,1-2H3/t25?,26?,28-,40?/m0/s1.
What are the key properties of trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trityl (5S)-6-(2,5-dioxopyrrolidin-1-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22788373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).