tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C76H79Cl2IN4O13S2Si — CID 154620618

About tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 154620618) has the molecular formula C76H79Cl2IN4O13S2Si and a molecular weight of 1546.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 154620618
• Molecular Formula: C76H79Cl2IN4O13S2Si
• Molecular Weight: 1546.51 g/mol
• Exact Mass: 1544.33
• IUPAC Name: tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: COc1ccc(C(OC[C@H](COS(=O)(=O)c2ccc(C)cc2)Oc2c(Cl)c(C)c(-c3c(I)sc4ncnc(O[C@H](Cc5cc(O[Si](C)(C)C(C)(C)C)ccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)OC(C)(C)C)c34)c(C)c2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C76H79Cl2IN4O13S2Si/c1-46-24-35-58(36-25-46)98(85,86)92-44-57(43-91-76(50-20-16-15-17-21-50,51-26-30-54(87-10)31-27-51)52-28-32-55(88-11)33-29-52)93-68-66(77)47(2)63(48(3)67(68)78)64-65-71(81-45-82-72(65)97-69(64)79)94-62(73(84)95-74(4,5)6)41-49-40-56(96-99(13,14)75(7,8)9)34-37-60(49)90-42-53-38-39-80-70(83-53)59-22-18-19-23-61(59)89-12/h15-40,45,57,62H,41-44H2,1-14H3/t57-,62-/m1/s1
• InChIKey: FVVFTSVGTXUZRC-FCQHRSFKSA-N
• XLogP: 18.13
• TPSA: 195.07 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.51
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 154620618) is tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is COc1ccc(C(OC[C@H](COS(=O)(=O)c2ccc(C)cc2)Oc2c(Cl)c(C)c(-c3c(I)sc4ncnc(O[C@H](Cc5cc(O[Si](C)(C)C(C)(C)C)ccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)OC(C)(C)C)c34)c(C)c2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is FVVFTSVGTXUZRC-FCQHRSFKSA-N. The full InChI is InChI=1S/C76H79Cl2IN4O13S2Si/c1-46-24-35-58(36-25-46)98(85,86)92-44-57(43-91-76(50-20-16-15-17-21-50,51-26-30-54(87-10)31-27-51)52-28-32-55(88-11)33-29-52)93-68-66(77)47(2)63(48(3)67(68)78)64-65-71(81-45-82-72(65)97-69(64)79)94-62(73(84)95-74(4,5)6)41-49-40-56(96-99(13,14)75(7,8)9)34-37-60(49)90-42-53-38-39-80-70(83-53)59-22-18-19-23-61(59)89-12/h15-40,45,57,62H,41-44H2,1-14H3/t57-,62-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1546.51 g/mol, XLogP of 18.13, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[5-[4-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3,5-dichloro-2,6-dimethylphenyl]-6-iodothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 154620618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).