[(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C29H32N2O4S — CID 10767858

About [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 10767858) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• PubChem CID: 10767858
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• SMILES: COc1ccc([C@H]2Sc3cc(C)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C29H32N2O4S/c1-20-10-15-25-26(18-20)36-28(23-11-13-24(34-4)14-12-23)27(35-21(2)32)29(33)31(25)17-16-30(3)19-22-8-6-5-7-9-22/h5-15,18,27-28H,16-17,19H2,1-4H3/t27-,28-/m1/s1
• InChIKey: OWOCUTMMFKILPR-VSGBNLITSA-N
• XLogP: 5.25
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The IUPAC name of [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 10767858) is [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The canonical SMILES for [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@H]2Sc3cc(C)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The InChIKey is OWOCUTMMFKILPR-VSGBNLITSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-20-10-15-25-26(18-20)36-28(23-11-13-24(34-4)14-12-23)27(35-21(2)32)29(33)31(25)17-16-30(3)19-22-8-6-5-7-9-22/h5-15,18,27-28H,16-17,19H2,1-4H3/t27-,28-/m1/s1.

What are the key properties of [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

[(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 504.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 10767858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).