N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C34H36N4O6S2 — CID 126697307

About N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126697307) has the molecular formula C34H36N4O6S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126697307
• Molecular Formula: C34H36N4O6S2
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.21
• IUPAC Name: N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COC[C@@H]1CCCN1CCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3C)NC(=O)c3ccccc3S4(=O)=O)s2)cc1
• InChI: InChI=1S/C34H36N4O6S2/c1-22-27(14-15-30-31(22)37-33(40)28-8-3-4-9-29(28)46(30,41)42)32(39)35-19-26-20-36-34(45-26)23-10-12-25(13-11-23)44-18-6-17-38-16-5-7-24(38)21-43-2/h3-4,8-15,20,24H,5-7,16-19,21H2,1-2H3,(H,35,39)(H,37,40)/t24-/m0/s1
• InChIKey: PHRWUKKBDXORGJ-DEOSSOPVSA-N
• XLogP: 5.33
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.33
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 N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126697307) is N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is COC[C@@H]1CCCN1CCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3C)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.

What is the InChIKey of N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is PHRWUKKBDXORGJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H36N4O6S2/c1-22-27(14-15-30-31(22)37-33(40)28-8-3-4-9-29(28)46(30,41)42)32(39)35-19-26-20-36-34(45-26)23-10-12-25(13-11-23)44-18-6-17-38-16-5-7-24(38)21-43-2/h3-4,8-15,20,24H,5-7,16-19,21H2,1-2H3,(H,35,39)(H,37,40)/t24-/m0/s1.

What are the key properties of N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 660.82 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126697307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).