ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C73H62Cl3FN4O13S — CID 156695267

About ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 156695267) has the molecular formula C73H62Cl3FN4O13S and a molecular weight of 1360.74 g/mol. Its IUPAC name is ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 156695267
• Molecular Formula: C73H62Cl3FN4O13S
• Molecular Weight: 1360.74 g/mol
• Exact Mass: 1358.31
• IUPAC Name: ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1cc(O)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1nccn2c(Cl)c(-c3ccc(F)cc3)c(-c3cc(Cl)c(O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)COS(=O)(=O)Cc4ccccc4)c(Cl)c3)c12
• InChI: InChI=1S/C73H62Cl3FN4O13S/c1-5-89-72(83)64(41-48-38-55(82)28-33-62(48)90-42-54-34-35-78-70(80-54)59-18-12-13-19-63(59)88-4)94-71-67-65(66(47-20-26-53(77)27-21-47)69(76)81(67)37-36-79-71)49-39-60(74)68(61(75)40-49)93-58(44-92-95(84,85)45-46-14-8-6-9-15-46)43-91-73(50-16-10-7-11-17-50,51-22-29-56(86-2)30-23-51)52-24-31-57(87-3)32-25-52/h6-40,58,64,82H,5,41-45H2,1-4H3/t58-,64-/m1/s1
• InChIKey: XUHYYIQLDPQJMD-JTVJNMEFSA-N
• XLogP: 15.39
• TPSA: 197.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.74
LogP ≤ 5	15.39
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 ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 156695267) is ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1cc(O)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1nccn2c(Cl)c(-c3ccc(F)cc3)c(-c3cc(Cl)c(O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)COS(=O)(=O)Cc4ccccc4)c(Cl)c3)c12.

What is the InChIKey of ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is XUHYYIQLDPQJMD-JTVJNMEFSA-N. The full InChI is InChI=1S/C73H62Cl3FN4O13S/c1-5-89-72(83)64(41-48-38-55(82)28-33-62(48)90-42-54-34-35-78-70(80-54)59-18-12-13-19-63(59)88-4)94-71-67-65(66(47-20-26-53(77)27-21-47)69(76)81(67)37-36-79-71)49-39-60(74)68(61(75)40-49)93-58(44-92-95(84,85)45-46-14-8-6-9-15-46)43-91-73(50-16-10-7-11-17-50,51-22-29-56(86-2)30-23-51)52-24-31-57(87-3)32-25-52/h6-40,58,64,82H,5,41-45H2,1-4H3/t58-,64-/m1/s1.

What are the key properties of ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1360.74 g/mol, XLogP of 15.39, 28 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[8-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3,5-dichlorophenyl]-6-chloro-7-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-yl]oxy-3-[5-hydroxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 156695267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).