tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate

C28H25N5O6S2 — CID 126719441

About tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate (PubChem CID 126719441) has the molecular formula C28H25N5O6S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate
• PubChem CID: 126719441
• Molecular Formula: C28H25N5O6S2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.12
• IUPAC Name: tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1
• InChI: InChI=1S/C28H25N5O6S2/c1-28(2,3)39-27(36)32-17-9-10-20(29-13-17)26-31-15-18(40-26)14-30-24(34)16-8-11-23-21(12-16)33-25(35)19-6-4-5-7-22(19)41(23,37)38/h4-13,15H,14H2,1-3H3,(H,30,34)(H,32,36)(H,33,35)
• InChIKey: CFXZTVGYFLNMJN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 156.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate (CID 126719441) is tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1.

What is the InChIKey of tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate?

The InChIKey is CFXZTVGYFLNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6S2/c1-28(2,3)39-27(36)32-17-9-10-20(29-13-17)26-31-15-18(40-26)14-30-24(34)16-8-11-23-21(12-16)33-25(35)19-6-4-5-7-22(19)41(23,37)38/h4-13,15H,14H2,1-3H3,(H,30,34)(H,32,36)(H,33,35).

What are the key properties of tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate?

tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate has a molecular weight of 591.67 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 126719441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).