tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C71H67BrCl2N4O12S2 — CID 155670693

About tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 155670693) has the molecular formula C71H67BrCl2N4O12S2 and a molecular weight of 1383.28 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 155670693
• Molecular Formula: C71H67BrCl2N4O12S2
• Molecular Weight: 1383.28 g/mol
• Exact Mass: 1380.28
• IUPAC Name: tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: COc1ccc(C(OC[C@H](COS(=O)(=O)Cc2ccccc2)Cc2c(Cl)c(C)c(-c3c(Br)sc4ncnc(O[C@H](Cc5cc(O)ccc5OCc5ccnc(-c6ccccc6OC)n5)C(=O)OC(C)(C)C)c34)c(C)c2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C71H67BrCl2N4O12S2/c1-43-60(61-62-67(76-42-77-68(62)91-65(61)72)89-59(69(80)90-70(3,4)5)37-47-36-52(79)27-32-57(47)86-40-51-33-34-75-66(78-51)55-21-15-16-22-58(55)85-8)44(2)64(74)56(63(43)73)35-46(39-88-92(81,82)41-45-17-11-9-12-18-45)38-87-71(48-19-13-10-14-20-48,49-23-28-53(83-6)29-24-49)50-25-30-54(84-7)31-26-50/h9-34,36,42,46,59,79H,35,37-41H2,1-8H3/t46-,59-/m1/s1
• InChIKey: KAEZXCDQPANDFL-NGORRAHMSA-N
• XLogP: 15.86
• TPSA: 196.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.28
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 155670693) is tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is COc1ccc(C(OC[C@H](COS(=O)(=O)Cc2ccccc2)Cc2c(Cl)c(C)c(-c3c(Br)sc4ncnc(O[C@H](Cc5cc(O)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)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is KAEZXCDQPANDFL-NGORRAHMSA-N. The full InChI is InChI=1S/C71H67BrCl2N4O12S2/c1-43-60(61-62-67(76-42-77-68(62)91-65(61)72)89-59(69(80)90-70(3,4)5)37-47-36-52(79)27-32-57(47)86-40-51-33-34-75-66(78-51)55-21-15-16-22-58(55)85-8)44(2)64(74)56(63(43)73)35-46(39-88-92(81,82)41-45-17-11-9-12-18-45)38-87-71(48-19-13-10-14-20-48,49-23-28-53(83-6)29-24-49)50-25-30-54(84-7)31-26-50/h9-34,36,42,46,59,79H,35,37-41H2,1-8H3/t46-,59-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1383.28 g/mol, XLogP of 15.86, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[5-[4-[(2R)-2-(benzylsulfonyloxymethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3,5-dichloro-2,6-dimethylphenyl]-6-bromothieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 155670693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).