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

C28H40NO6PS — CID 67462106

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

4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid (PubChem CID 67462106) has the molecular formula C28H40NO6PS and a molecular weight of 549.67 g/mol. Its IUPAC name is 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid
• PubChem CID: 67462106
• Molecular Formula: C28H40NO6PS
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.23
• IUPAC Name: 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(CC)=C(CC)P(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C28H40NO6PS/c1-6-10-16-28(9-4)19-37(33,34)26-18-22(21(7-2)25(8-3)36(30,31)32)24(35-5)17-23(26)27(29-28)20-14-12-11-13-15-20/h11-15,17-18,27,29H,6-10,16,19H2,1-5H3,(H2,30,31,32)/t27-,28-/m1/s1
• InChIKey: RNGCLPPQOCFHTL-VSGBNLITSA-N
• XLogP: 6.21
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.21
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 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid?

The IUPAC name of 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid (CID 67462106) is 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid.

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

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

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

The InChIKey is RNGCLPPQOCFHTL-VSGBNLITSA-N. The full InChI is InChI=1S/C28H40NO6PS/c1-6-10-16-28(9-4)19-37(33,34)26-18-22(21(7-2)25(8-3)36(30,31)32)24(35-5)17-23(26)27(29-28)20-14-12-11-13-15-20/h11-15,17-18,27,29H,6-10,16,19H2,1-5H3,(H2,30,31,32)/t27-,28-/m1/s1.

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

4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid has a molecular weight of 549.67 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]hex-3-en-3-ylphosphonic acid is sourced from PubChem (CID 67462106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).