tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate

C23H28N4O6S — CID 147560284

IUPACtert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)CC1
InChIInChI=1S/C23H28N4O6S/c1-23(2,3)33-22(30)26-11-8-15(9-12-26)14-24-20(28)16-6-7-19-17(13-16)25-21(29)18-5-4-10-27(18)34(19,31)32/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyFSMMTSXCEDMQSQ-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 147560284) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID147560284
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Nametert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)CC1
InChIInChI=1S/C23H28N4O6S/c1-23(2,3)33-22(30)26-11-8-15(9-12-26)14-24-20(28)16-6-7-19-17(13-16)25-21(29)18-5-4-10-27(18)34(19,31)32/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyFSMMTSXCEDMQSQ-UHFFFAOYSA-N
XLogP2.67
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 147560284) is tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is FSMMTSXCEDMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-23(2,3)33-22(30)26-11-8-15(9-12-26)14-24-20(28)16-6-7-19-17(13-16)25-21(29)18-5-4-10-27(18)34(19,31)32/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 147560284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).