3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid

C24H32BrNO5S — CID 155025289

About 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid

3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid (PubChem CID 155025289) has the molecular formula C24H32BrNO5S and a molecular weight of 526.49 g/mol. Its IUPAC name is 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
• PubChem CID: 155025289
• Molecular Formula: C24H32BrNO5S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.12
• IUPAC Name: 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCCC(=O)O)cc2S(O)(O)C1
• InChI: InChI=1S/C24H32BrNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-10,14-15,29-30H,3-5,11-13,16-17H2,1-2H3,(H,27,28)
• InChIKey: WISWKDUPRJWTPW-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?

The IUPAC name of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid (CID 155025289) is 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid.

What is the SMILES notation for 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?

The canonical SMILES for 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCCC(=O)O)cc2S(O)(O)C1.

What is the InChIKey of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?

The InChIKey is WISWKDUPRJWTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-10,14-15,29-30H,3-5,11-13,16-17H2,1-2H3,(H,27,28).

What are the key properties of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?

3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid has a molecular weight of 526.49 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid is sourced from PubChem (CID 155025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).