methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate

C31H39F3N4O5S — CID 142376304

About methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate

methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate (PubChem CID 142376304) has the molecular formula C31H39F3N4O5S and a molecular weight of 636.74 g/mol. Its IUPAC name is methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate
• PubChem CID: 142376304
• Molecular Formula: C31H39F3N4O5S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.26
• IUPAC Name: methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate
• SMILES: CC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(=O)OC)ccc2C)C1
• InChI: InChI=1S/C31H39F3N4O5S/c1-7-21-13-22-11-12-25(31(32,33)34)15-27(22)44(40,41)38(16-21)17-24-14-23(10-9-20(24)3)28(30(4,5)29(39)42-6)43-19-26-18-37(8-2)36-35-26/h9-12,14-15,18,21,28H,7-8,13,16-17,19H2,1-6H3/t21-,28+/m0/s1
• InChIKey: WVKIZROEUJFXGE-RBTNQOKQSA-N
• XLogP: 5.86
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate (CID 142376304) is methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate?

The canonical SMILES for methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate is CC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(=O)OC)ccc2C)C1.

What is the InChIKey of methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate?

The InChIKey is WVKIZROEUJFXGE-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H39F3N4O5S/c1-7-21-13-22-11-12-25(31(32,33)34)15-27(22)44(40,41)38(16-21)17-24-14-23(10-9-20(24)3)28(30(4,5)29(39)42-6)43-19-26-18-37(8-2)36-35-26/h9-12,14-15,18,21,28H,7-8,13,16-17,19H2,1-6H3/t21-,28+/m0/s1.

What are the key properties of methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate?

methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate has a molecular weight of 636.74 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 142376304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).