[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid

C24H35N2O6PS — CID 67464261

About [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid

[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid (PubChem CID 67464261) has the molecular formula C24H35N2O6PS and a molecular weight of 510.59 g/mol. Its IUPAC name is [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid
• PubChem CID: 67464261
• Molecular Formula: C24H35N2O6PS
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.20
• IUPAC Name: [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C24H35N2O6PS/c1-4-6-12-24(5-2)16-34(30,31)22-13-19(15-25-17-33(27,28)29)21(32-3)14-20(22)23(26-24)18-10-8-7-9-11-18/h7-11,13-14,23,25-26H,4-6,12,15-17H2,1-3H3,(H2,27,28,29)/t23-,24-/m1/s1
• InChIKey: DMZZOWRLYKBJBA-DNQXCXABSA-N
• XLogP: 3.73
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid?

The IUPAC name of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid (CID 67464261) is [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid.

What is the SMILES notation for [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid?

The canonical SMILES for [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid?

The InChIKey is DMZZOWRLYKBJBA-DNQXCXABSA-N. The full InChI is InChI=1S/C24H35N2O6PS/c1-4-6-12-24(5-2)16-34(30,31)22-13-19(15-25-17-33(27,28)29)21(32-3)14-20(22)23(26-24)18-10-8-7-9-11-18/h7-11,13-14,23,25-26H,4-6,12,15-17H2,1-3H3,(H2,27,28,29)/t23-,24-/m1/s1.

What are the key properties of [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid?

[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid has a molecular weight of 510.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]methylphosphonic acid is sourced from PubChem (CID 67464261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).