[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C36H36F5N5O4 — CID 148986673

IUPAC[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C36H36F5N5O4/c37-26-9-7-24(8-10-26)33(23-5-3-22(4-6-23)25-2-1-15-43-16-25)34(42)35(48)46-31-19-44-18-30(38)29(31)12-11-28-17-45-27(20-49-28)21-50-32(47)13-14-36(39,40)41/h1-10,15-16,18-19,27-28,33-34,45H,11-14,17,20-21,42H2,(H,46,48)/t27-,28+,33-,34-/m0/s1
InChIKeyPWUOFLZOGRGVJH-DEXMTEHKSA-N
MW697.71 g/mol
LogP5.70
Rot. Bonds13

About [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 148986673) has the molecular formula C36H36F5N5O4 and a molecular weight of 697.71 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID148986673
Molecular FormulaC36H36F5N5O4
Molecular Weight697.71 g/mol
Exact Mass697.27
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C36H36F5N5O4/c37-26-9-7-24(8-10-26)33(23-5-3-22(4-6-23)25-2-1-15-43-16-25)34(42)35(48)46-31-19-44-18-30(38)29(31)12-11-28-17-45-27(20-49-28)21-50-32(47)13-14-36(39,40)41/h1-10,15-16,18-19,27-28,33-34,45H,11-14,17,20-21,42H2,(H,46,48)/t27-,28+,33-,34-/m0/s1
InChIKeyPWUOFLZOGRGVJH-DEXMTEHKSA-N
XLogP5.70
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 148986673) is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is PWUOFLZOGRGVJH-DEXMTEHKSA-N. The full InChI is InChI=1S/C36H36F5N5O4/c37-26-9-7-24(8-10-26)33(23-5-3-22(4-6-23)25-2-1-15-43-16-25)34(42)35(48)46-31-19-44-18-30(38)29(31)12-11-28-17-45-27(20-49-28)21-50-32(47)13-14-36(39,40)41/h1-10,15-16,18-19,27-28,33-34,45H,11-14,17,20-21,42H2,(H,46,48)/t27-,28+,33-,34-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 697.71 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 148986673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).