[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate

C40H39F3N4O4 — CID 159555849

IUPAC[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate
SMILESN[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCc2ccc3ccccc3n2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H39F3N4O4/c41-29-10-5-26(6-11-29)39(27-7-12-30(42)13-8-27)40(44)37(48)19-28-20-45-22-35(43)34(28)17-16-33-21-46-32(23-50-33)24-51-38(49)18-15-31-14-9-25-3-1-2-4-36(25)47-31/h1-14,20,22,32-33,39-40,46H,15-19,21,23-24,44H2/t32-,33+,40+/m0/s1
InChIKeyMFZBIXQIRZAANZ-NRBUYIKLSA-N
MW696.77 g/mol
LogP5.78
Rot. Bonds14

About [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate

[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate (PubChem CID 159555849) has the molecular formula C40H39F3N4O4 and a molecular weight of 696.77 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate
PubChem CID159555849
Molecular FormulaC40H39F3N4O4
Molecular Weight696.77 g/mol
Exact Mass696.29
IUPAC Name[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate
SMILESN[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCc2ccc3ccccc3n2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H39F3N4O4/c41-29-10-5-26(6-11-29)39(27-7-12-30(42)13-8-27)40(44)37(48)19-28-20-45-22-35(43)34(28)17-16-33-21-46-32(23-50-33)24-51-38(49)18-15-31-14-9-25-3-1-2-4-36(25)47-31/h1-14,20,22,32-33,39-40,46H,15-19,21,23-24,44H2/t32-,33+,40+/m0/s1
InChIKeyMFZBIXQIRZAANZ-NRBUYIKLSA-N
XLogP5.78
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate?
The IUPAC name of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate (CID 159555849) is [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate is N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCc2ccc3ccccc3n2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate?
The InChIKey is MFZBIXQIRZAANZ-NRBUYIKLSA-N. The full InChI is InChI=1S/C40H39F3N4O4/c41-29-10-5-26(6-11-29)39(27-7-12-30(42)13-8-27)40(44)37(48)19-28-20-45-22-35(43)34(28)17-16-33-21-46-32(23-50-33)24-51-38(49)18-15-31-14-9-25-3-1-2-4-36(25)47-31/h1-14,20,22,32-33,39-40,46H,15-19,21,23-24,44H2/t32-,33+,40+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate?
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate has a molecular weight of 696.77 g/mol, XLogP of 5.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 159555849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).