[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

C35H35F4N5O4 — CID 130276298

IUPAC[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESN[C@@H](Cc1ccc(F)c(-c2ccc(F)cc2)c1)C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCc2ccc(F)cc2)O1
InChIInChI=1S/C35H35F4N5O4/c36-24-6-1-21(2-7-24)15-43-35(46)47-20-27-17-41-16-26(48-27)10-11-28-31(39)18-42-19-33(28)44-34(45)32(40)14-22-3-12-30(38)29(13-22)23-4-8-25(37)9-5-23/h1-9,12-13,18-19,26-27,32,41H,10-11,14-17,20,40H2,(H,43,46)(H,44,45)/t26-,27+,32+/m1/s1
InChIKeyPRXTVVFAEFQXJB-CUJVHAHTSA-N
MW665.69 g/mol
LogP5.03
Rot. Bonds12

About [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 130276298) has the molecular formula C35H35F4N5O4 and a molecular weight of 665.69 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID130276298
Molecular FormulaC35H35F4N5O4
Molecular Weight665.69 g/mol
Exact Mass665.26
IUPAC Name[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESN[C@@H](Cc1ccc(F)c(-c2ccc(F)cc2)c1)C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCc2ccc(F)cc2)O1
InChIInChI=1S/C35H35F4N5O4/c36-24-6-1-21(2-7-24)15-43-35(46)47-20-27-17-41-16-26(48-27)10-11-28-31(39)18-42-19-33(28)44-34(45)32(40)14-22-3-12-30(38)29(13-22)23-4-8-25(37)9-5-23/h1-9,12-13,18-19,26-27,32,41H,10-11,14-17,20,40H2,(H,43,46)(H,44,45)/t26-,27+,32+/m1/s1
InChIKeyPRXTVVFAEFQXJB-CUJVHAHTSA-N
XLogP5.03
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 130276298) is [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is N[C@@H](Cc1ccc(F)c(-c2ccc(F)cc2)c1)C(=O)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCc2ccc(F)cc2)O1.
What is the InChIKey of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is PRXTVVFAEFQXJB-CUJVHAHTSA-N. The full InChI is InChI=1S/C35H35F4N5O4/c36-24-6-1-21(2-7-24)15-43-35(46)47-20-27-17-41-16-26(48-27)10-11-28-31(39)18-42-19-33(28)44-34(45)32(40)14-22-3-12-30(38)29(13-22)23-4-8-25(37)9-5-23/h1-9,12-13,18-19,26-27,32,41H,10-11,14-17,20,40H2,(H,43,46)(H,44,45)/t26-,27+,32+/m1/s1.
What are the key properties of [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 665.69 g/mol, XLogP of 5.03, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[2-[3-[[(2S)-2-amino-3-[4-fluoro-3-(4-fluorophenyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 130276298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).