3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid

C32H43F3N2O8S — CID 89396407

About 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid

3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid (PubChem CID 89396407) has the molecular formula C32H43F3N2O8S and a molecular weight of 672.76 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid.

Molecular Properties

• Compound Name: 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
• PubChem CID: 89396407
• Molecular Formula: C32H43F3N2O8S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.27
• IUPAC Name: 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
• SMILES: CCCCC1(CCCC)CS(O)(O)c2cc(CNC(CC(=O)O)CC(=O)OC(=O)C(F)(F)F)c(OC)cc2C(c2ccccc2)N1
• InChI: InChI=1S/C32H43F3N2O8S/c1-4-6-13-31(14-7-5-2)20-46(42,43)26-15-22(25(44-3)18-24(26)29(37-31)21-11-9-8-10-12-21)19-36-23(16-27(38)39)17-28(40)45-30(41)32(33,34)35/h8-12,15,18,23,29,36-37,42-43H,4-7,13-14,16-17,19-20H2,1-3H3,(H,38,39)
• InChIKey: KDLZPJWIYICBIH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?

The IUPAC name of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid (CID 89396407) is 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid.

What is the SMILES notation for 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?

The canonical SMILES for 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid is CCCCC1(CCCC)CS(O)(O)c2cc(CNC(CC(=O)O)CC(=O)OC(=O)C(F)(F)F)c(OC)cc2C(c2ccccc2)N1.

What is the InChIKey of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?

The InChIKey is KDLZPJWIYICBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N2O8S/c1-4-6-13-31(14-7-5-2)20-46(42,43)26-15-22(25(44-3)18-24(26)29(37-31)21-11-9-8-10-12-21)19-36-23(16-27(38)39)17-28(40)45-30(41)32(33,34)35/h8-12,15,18,23,29,36-37,42-43H,4-7,13-14,16-17,19-20H2,1-3H3,(H,38,39).

What are the key properties of 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?

3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid has a molecular weight of 672.76 g/mol, XLogP of 6.57, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid is sourced from PubChem (CID 89396407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).