2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C37H44FN3O9 — CID 70652805

IUPAC2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCCOCCON(O)O
InChIInChI=1S/C37H44FN3O9/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)40(35)18-17-30(42)23-31(43)24-32(44)49-21-19-48-20-22-50-41(46)47/h3-16,25,30-31,42-43,46-47H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
InChIKeyHERQKESHDFEQGN-FIRIVFDPSA-N
MW693.77 g/mol
LogP5.80
Rot. Bonds19

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 70652805) has the molecular formula C37H44FN3O9 and a molecular weight of 693.77 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID70652805
Molecular FormulaC37H44FN3O9
Molecular Weight693.77 g/mol
Exact Mass693.31
IUPAC Name2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCCOCCON(O)O
InChIInChI=1S/C37H44FN3O9/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)40(35)18-17-30(42)23-31(43)24-32(44)49-21-19-48-20-22-50-41(46)47/h3-16,25,30-31,42-43,46-47H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
InChIKeyHERQKESHDFEQGN-FIRIVFDPSA-N
XLogP5.80
TPSA162.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 70652805) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCCOCCON(O)O.
What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is HERQKESHDFEQGN-FIRIVFDPSA-N. The full InChI is InChI=1S/C37H44FN3O9/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)40(35)18-17-30(42)23-31(43)24-32(44)49-21-19-48-20-22-50-41(46)47/h3-16,25,30-31,42-43,46-47H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1.
What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 693.77 g/mol, XLogP of 5.80, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 70652805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).