[(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate

C32H39N2O6S+ — CID 54303176

About [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate

[(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate (PubChem CID 54303176) has the molecular formula C32H39N2O6S+ and a molecular weight of 579.74 g/mol. Its IUPAC name is [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
• PubChem CID: 54303176
• Molecular Formula: C32H39N2O6S+
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.25
• IUPAC Name: [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
• SMILES: COc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C32H39N2O6S/c1-22(35)40-30-31(24-12-14-25(37-4)15-13-24)41-29-10-8-7-9-26(29)34(3,32(30)36)20-19-33(2)18-17-23-11-16-27(38-5)28(21-23)39-6/h7-16,21,30-31H,17-20H2,1-6H3/q+1/t30-,31+,34?/m0/s1
• InChIKey: KKQZQHONWNSDPA-ABKFLVSBSA-N
• XLogP: 5.13
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

The IUPAC name of [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate (CID 54303176) is [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

The canonical SMILES for [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate is COc1ccc([C@H]2Sc3ccccc3[N+](C)(CCN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

The InChIKey is KKQZQHONWNSDPA-ABKFLVSBSA-N. The full InChI is InChI=1S/C32H39N2O6S/c1-22(35)40-30-31(24-12-14-25(37-4)15-13-24)41-29-10-8-7-9-26(29)34(3,32(30)36)20-19-33(2)18-17-23-11-16-27(38-5)28(21-23)39-6/h7-16,21,30-31H,17-20H2,1-6H3/q+1/t30-,31+,34?/m0/s1.

What are the key properties of [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate?

[(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate has a molecular weight of 579.74 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate is sourced from PubChem (CID 54303176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).