methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate

C39H47N7O7S — CID 135123593

About methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate

methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate (PubChem CID 135123593) has the molecular formula C39H47N7O7S and a molecular weight of 757.91 g/mol. Its IUPAC name is methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate
• PubChem CID: 135123593
• Molecular Formula: C39H47N7O7S
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.33
• IUPAC Name: methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate
• SMILES: CCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3cnc(OCC(=O)OC)nc3)ccc2C)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C39H47N7O7S/c1-8-29-22-45(54(49,50)33-13-11-10-12-32(33)53-29)21-27-18-26(15-14-24(27)3)35(30-16-17-31-36(25(30)4)43-44-46(31)9-2)39(5,6)37(48)42-28-19-40-38(41-20-28)52-23-34(47)51-7/h10-20,29,35,49-50H,8-9,21-23H2,1-7H3,(H,42,48)
• InChIKey: MHYAQOPGHALTFW-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 174.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate?

The IUPAC name of methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate (CID 135123593) is methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate.

What is the SMILES notation for methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate?

The canonical SMILES for methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate is CCC1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3cnc(OCC(=O)OC)nc3)ccc2C)S(O)(O)c2ccccc2O1.

What is the InChIKey of methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate?

The InChIKey is MHYAQOPGHALTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O7S/c1-8-29-22-45(54(49,50)33-13-11-10-12-32(33)53-29)21-27-18-26(15-14-24(27)3)35(30-16-17-31-36(25(30)4)43-44-46(31)9-2)39(5,6)37(48)42-28-19-40-38(41-20-28)52-23-34(47)51-7/h10-20,29,35,49-50H,8-9,21-23H2,1-7H3,(H,42,48).

What are the key properties of methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate?

methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate has a molecular weight of 757.91 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]pyrimidin-2-yl]oxyacetate is sourced from PubChem (CID 135123593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).