[1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate

C27H27N5O7S2 — CID 139415147

About [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate

[1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate (PubChem CID 139415147) has the molecular formula C27H27N5O7S2 and a molecular weight of 597.68 g/mol. Its IUPAC name is [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate
• PubChem CID: 139415147
• Molecular Formula: C27H27N5O7S2
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.14
• IUPAC Name: [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate
• SMILES: CC(OC(N)=O)C(=O)N1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1
• InChI: InChI=1S/C27H27N5O7S2/c1-15(39-27(28)36)26(35)32-10-8-16(9-11-32)25-30-14-18(40-25)13-29-23(33)17-6-7-22-20(12-17)31-24(34)19-4-2-3-5-21(19)41(22,37)38/h2-7,12,14-16H,8-11,13H2,1H3,(H2,28,36)(H,29,33)(H,31,34)
• InChIKey: OWICDEYPVPMDLW-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 177.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate (CID 139415147) is [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate.

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

The canonical SMILES for [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate is CC(OC(N)=O)C(=O)N1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1.

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

The InChIKey is OWICDEYPVPMDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7S2/c1-15(39-27(28)36)26(35)32-10-8-16(9-11-32)25-30-14-18(40-25)13-29-23(33)17-6-7-22-20(12-17)31-24(34)19-4-2-3-5-21(19)41(22,37)38/h2-7,12,14-16H,8-11,13H2,1H3,(H2,28,36)(H,29,33)(H,31,34).

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

[1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate has a molecular weight of 597.68 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate is sourced from PubChem (CID 139415147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).