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

C32H38N2O6S — CID 54352869

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

[(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 54352869) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• PubChem CID: 54352869
• Molecular Formula: C32H38N2O6S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• SMILES: COc1ccc([C@@H]2Sc3ccccc3N(C(C)CN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C32H38N2O6S/c1-21(20-33(3)18-17-23-11-16-27(38-5)28(19-23)39-6)34-26-9-7-8-10-29(26)41-31(30(32(34)36)40-22(2)35)24-12-14-25(37-4)15-13-24/h7-16,19,21,30-31H,17-18,20H2,1-6H3/t21?,30-,31+/m1/s1
• InChIKey: UGZVLOPIZPTTAU-RKEOHCMCSA-N
• XLogP: 5.39
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 54352869) is [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

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

The canonical SMILES for [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3ccccc3N(C(C)CN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]2OC(C)=O)cc1.

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

The InChIKey is UGZVLOPIZPTTAU-RKEOHCMCSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-21(20-33(3)18-17-23-11-16-27(38-5)28(19-23)39-6)34-26-9-7-8-10-29(26)41-31(30(32(34)36)40-22(2)35)24-12-14-25(37-4)15-13-24/h7-16,19,21,30-31H,17-18,20H2,1-6H3/t21?,30-,31+/m1/s1.

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

[(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 578.73 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 54352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).