tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol

C111H148F2N4O23 — CID 161343046

About tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol

tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol (PubChem CID 161343046) has the molecular formula C111H148F2N4O23 and a molecular weight of 1944.41 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol
• PubChem CID: 161343046
• Molecular Formula: C111H148F2N4O23
• Molecular Weight: 1944.41 g/mol
• Exact Mass: 1943.05
• IUPAC Name: tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol
• SMILES: CC(C)c1c(C(=O)Cc2ccc(OCCOCCOCCOCCOCCN)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)c1c(C(=O)Cc2ccc(OCCOCCOCCOCCOCCNC(=O)OCc3ccccc3)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CO
• InChI: InChI=1S/C59H75FN2O12.C51H69FN2O10.CH4O/c1-42(2)55-54(51(63)38-43-18-24-48(25-19-43)70-37-36-69-35-34-68-33-32-67-31-30-66-29-27-61-57(65)71-41-44-14-10-8-11-15-44)53(45-16-12-9-13-17-45)56(46-20-22-47(60)23-21-46)62(55)28-26-49-39-50(73-59(6,7)72-49)40-52(64)74-58(3,4)5;1-36(2)48-47(44(55)33-37-13-19-41(20-14-37)61-32-31-60-30-29-59-28-27-58-26-25-57-24-22-53)46(38-11-9-8-10-12-38)49(39-15-17-40(52)18-16-39)54(48)23-21-42-34-43(63-51(6,7)62-42)35-45(56)64-50(3,4)5;1-2/h8-25,42,49-50H,26-41H2,1-7H3,(H,61,65);8-20,36,42-43H,21-35,53H2,1-7H3;2H,1H3/t49-,50-;42-,43-;/m11./s1
• InChIKey: VMXRIMDUUKWRRE-LBOMRZNFSA-N
• XLogP: 19.47
• TPSA: 310.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.41
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol?

The IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol (CID 161343046) is tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol.

What is the SMILES notation for tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol?

The canonical SMILES for tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol is CC(C)c1c(C(=O)Cc2ccc(OCCOCCOCCOCCOCCN)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)c1c(C(=O)Cc2ccc(OCCOCCOCCOCCOCCNC(=O)OCc3ccccc3)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CO.

What is the InChIKey of tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol?

The InChIKey is VMXRIMDUUKWRRE-LBOMRZNFSA-N. The full InChI is InChI=1S/C59H75FN2O12.C51H69FN2O10.CH4O/c1-42(2)55-54(51(63)38-43-18-24-48(25-19-43)70-37-36-69-35-34-68-33-32-67-31-30-66-29-27-61-57(65)71-41-44-14-10-8-11-15-44)53(45-16-12-9-13-17-45)56(46-20-22-47(60)23-21-46)62(55)28-26-49-39-50(73-59(6,7)72-49)40-52(64)74-58(3,4)5;1-36(2)48-47(44(55)33-37-13-19-41(20-14-37)61-32-31-60-30-29-59-28-27-58-26-25-57-24-22-53)46(38-11-9-8-10-12-38)49(39-15-17-40(52)18-16-39)54(48)23-21-42-34-43(63-51(6,7)62-42)35-45(56)64-50(3,4)5;1-2/h8-25,42,49-50H,26-41H2,1-7H3,(H,61,65);8-20,36,42-43H,21-35,53H2,1-7H3;2H,1H3/t49-,50-;42-,43-;/m11./s1.

What are the key properties of tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol?

tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol has a molecular weight of 1944.41 g/mol, XLogP of 19.47, 55 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol is sourced from PubChem (CID 161343046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).