3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid

C29H44NO6PS — CID 67465637

About 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid

3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid (PubChem CID 67465637) has the molecular formula C29H44NO6PS and a molecular weight of 565.71 g/mol. Its IUPAC name is 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid
• PubChem CID: 67465637
• Molecular Formula: C29H44NO6PS
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.26
• IUPAC Name: 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2cc(C(CC)(CC)P(=O)(O)O)c(OC)cc2C(c2ccccc2)N1
• InChI: InChI=1S/C29H44NO6PS/c1-6-10-17-28(18-11-7-2)21-38(34,35)26-20-24(29(8-3,9-4)37(31,32)33)25(36-5)19-23(26)27(30-28)22-15-13-12-14-16-22/h12-16,19-20,27,30H,6-11,17-18,21H2,1-5H3,(H2,31,32,33)
• InChIKey: QNPVYSBXZXAKAC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid?

The IUPAC name of 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid (CID 67465637) is 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid?

The canonical SMILES for 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid is CCCCC1(CCCC)CS(=O)(=O)c2cc(C(CC)(CC)P(=O)(O)O)c(OC)cc2C(c2ccccc2)N1.

What is the InChIKey of 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid?

The InChIKey is QNPVYSBXZXAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44NO6PS/c1-6-10-17-28(18-11-7-2)21-38(34,35)26-20-24(29(8-3,9-4)37(31,32)33)25(36-5)19-23(26)27(30-28)22-15-13-12-14-16-22/h12-16,19-20,27,30H,6-11,17-18,21H2,1-5H3,(H2,31,32,33).

What are the key properties of 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid?

3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid has a molecular weight of 565.71 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)pentan-3-ylphosphonic acid is sourced from PubChem (CID 67465637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).