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

C30H28N4O6S2 — CID 126719607

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

tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate (PubChem CID 126719607) has the molecular formula C30H28N4O6S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
• PubChem CID: 126719607
• Molecular Formula: C30H28N4O6S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.15
• IUPAC Name: tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1-c1ncc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3(=O)=O)s1
• InChI: InChI=1S/C30H28N4O6S2/c1-30(2,3)40-29(37)33-15-19-8-4-5-9-21(19)28-32-17-20(41-28)16-31-26(35)18-12-13-25-23(14-18)34-27(36)22-10-6-7-11-24(22)42(25,38)39/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,33,37)(H,34,36)
• InChIKey: FBNUSIIDUNAHHS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate (CID 126719607) is tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1-c1ncc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3(=O)=O)s1.

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

The InChIKey is FBNUSIIDUNAHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S2/c1-30(2,3)40-29(37)33-15-19-8-4-5-9-21(19)28-32-17-20(41-28)16-31-26(35)18-12-13-25-23(14-18)34-27(36)22-10-6-7-11-24(22)42(25,38)39/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,33,37)(H,34,36).

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

tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate has a molecular weight of 604.71 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126719607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).