methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate

C33H32N4O5S2 — CID 163739211

About methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate (PubChem CID 163739211) has the molecular formula C33H32N4O5S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
• PubChem CID: 163739211
• Molecular Formula: C33H32N4O5S2
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.18
• IUPAC Name: methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1CCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1
• InChI: InChI=1S/C33H32N4O5S2/c1-41-33(40)27-7-4-15-37(27)16-5-17-42-23-12-9-21(10-13-23)32-35-20-24(43-32)19-34-30(38)22-11-14-29-26(18-22)36-31(39)25-6-2-3-8-28(25)44-29/h2-3,6,8-14,18,20,27H,4-5,7,15-17,19H2,1H3,(H,34,38)(H,36,39)/t27-/m0/s1
• InChIKey: LGHKSANPBYCLJE-MHZLTWQESA-N
• XLogP: 5.86
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate (CID 163739211) is methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1.

What is the InChIKey of methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate?

The InChIKey is LGHKSANPBYCLJE-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32N4O5S2/c1-41-33(40)27-7-4-15-37(27)16-5-17-42-23-12-9-21(10-13-23)32-35-20-24(43-32)19-34-30(38)22-11-14-29-26(18-22)36-31(39)25-6-2-3-8-28(25)44-29/h2-3,6,8-14,18,20,27H,4-5,7,15-17,19H2,1H3,(H,34,38)(H,36,39)/t27-/m0/s1.

What are the key properties of methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate has a molecular weight of 628.78 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163739211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).