tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate

C49H65FN2O9 — CID 71515239

IUPACtert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate
SMILESCC(C)c1c(C(=O)Nc2ccc(CCCOCCOCCOCC(=O)OC(C)(C)C)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CCO)OC(C)(C)O1
InChIInChI=1S/C49H65FN2O9/c1-34(2)45-44(47(55)51-39-21-15-35(16-22-39)12-11-27-56-28-29-57-30-31-58-33-42(54)61-48(3,4)5)43(36-13-9-8-10-14-36)46(37-17-19-38(50)20-18-37)52(45)25-23-40-32-41(24-26-53)60-49(6,7)59-40/h8-10,13-22,34,40-41,53H,11-12,23-33H2,1-7H3,(H,51,55)/t40-,41+/m1/s1
InChIKeyLLANCMIIECOAFF-ZFESHMOZSA-N
MW845.06 g/mol
LogP9.34
Rot. Bonds22

About tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate (PubChem CID 71515239) has the molecular formula C49H65FN2O9 and a molecular weight of 845.06 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate
PubChem CID71515239
Molecular FormulaC49H65FN2O9
Molecular Weight845.06 g/mol
Exact Mass844.47
IUPAC Nametert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate
SMILESCC(C)c1c(C(=O)Nc2ccc(CCCOCCOCCOCC(=O)OC(C)(C)C)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CCO)OC(C)(C)O1
InChIInChI=1S/C49H65FN2O9/c1-34(2)45-44(47(55)51-39-21-15-35(16-22-39)12-11-27-56-28-29-57-30-31-58-33-42(54)61-48(3,4)5)43(36-13-9-8-10-14-36)46(37-17-19-38(50)20-18-37)52(45)25-23-40-32-41(24-26-53)60-49(6,7)59-40/h8-10,13-22,34,40-41,53H,11-12,23-33H2,1-7H3,(H,51,55)/t40-,41+/m1/s1
InChIKeyLLANCMIIECOAFF-ZFESHMOZSA-N
XLogP9.34
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate (CID 71515239) is tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate is CC(C)c1c(C(=O)Nc2ccc(CCCOCCOCCOCC(=O)OC(C)(C)C)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CCO)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate?
The InChIKey is LLANCMIIECOAFF-ZFESHMOZSA-N. The full InChI is InChI=1S/C49H65FN2O9/c1-34(2)45-44(47(55)51-39-21-15-35(16-22-39)12-11-27-56-28-29-57-30-31-58-33-42(54)61-48(3,4)5)43(36-13-9-8-10-14-36)46(37-17-19-38(50)20-18-37)52(45)25-23-40-32-41(24-26-53)60-49(6,7)59-40/h8-10,13-22,34,40-41,53H,11-12,23-33H2,1-7H3,(H,51,55)/t40-,41+/m1/s1.
What are the key properties of tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate has a molecular weight of 845.06 g/mol, XLogP of 9.34, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[3-[4-[[5-(4-fluorophenyl)-1-[2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenyl]propoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 71515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).