[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

C35H35F4N5O4 — CID 130274630

IUPAC[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESNC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCc2ccc(F)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H35F4N5O4/c36-24-7-1-21(2-8-24)15-43-35(46)47-20-28-17-41-16-27(48-28)13-14-29-30(39)18-42-19-31(29)44-33(34(40)45)32(22-3-9-25(37)10-4-22)23-5-11-26(38)12-6-23/h1-12,18-19,27-28,32-33,41,44H,13-17,20H2,(H2,40,45)(H,43,46)/t27-,28+,33+/m1/s1
InChIKeyDXIFQEAFHCLSGY-FAVMAGOISA-N
MW665.69 g/mol
LogP4.95
Rot. Bonds13

About [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 130274630) has the molecular formula C35H35F4N5O4 and a molecular weight of 665.69 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]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)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID130274630
Molecular FormulaC35H35F4N5O4
Molecular Weight665.69 g/mol
Exact Mass665.26
IUPAC Name[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESNC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCc2ccc(F)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H35F4N5O4/c36-24-7-1-21(2-8-24)15-43-35(46)47-20-28-17-41-16-27(48-28)13-14-29-30(39)18-42-19-31(29)44-33(34(40)45)32(22-3-9-25(37)10-4-22)23-5-11-26(38)12-6-23/h1-12,18-19,27-28,32-33,41,44H,13-17,20H2,(H2,40,45)(H,43,46)/t27-,28+,33+/m1/s1
InChIKeyDXIFQEAFHCLSGY-FAVMAGOISA-N
XLogP4.95
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.69
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate with MolForge

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Related Compounds

(Betas)-4-Chloro-Beta-(3,5-Difluorophenyl)-N-(5-Fluoro-4-{2-[(2r,5s)-5-({[(2,2,2-Trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-Yl]ethyl}pyridin-3-Yl)-L-Phenylalaninamide
CID 86578079
methyl N-[(1S)-1-benzhydryl-2-oxo-2-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridyl]amino]ethyl]carbamate
CID 86577910
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578032
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 127044852
methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 127045012
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 127045013
(2R,5S)-tert-butyl 2-(2-(3-((2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamido)-5-fluoropyridin-4-yl)ethyl)-5-((((2,2,2-trifluoroethyl)carbamoyl)oxy)methyl)morpholine-4-carboxylate
CID 86726367
[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-(4-pyridyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437687
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-[1-(hydroxymethyl)propyl]carbamate
CID 73437690
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-[2,2,2-trifluoro-1-(hydroxymethyl)ethyl]carbamate
CID 73437744
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437746
[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluoro-phenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437801

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]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)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 130274630) is [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]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)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]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)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is NC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCc2ccc(F)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is DXIFQEAFHCLSGY-FAVMAGOISA-N. The full InChI is InChI=1S/C35H35F4N5O4/c36-24-7-1-21(2-8-24)15-43-35(46)47-20-28-17-41-16-27(48-28)13-14-29-30(39)18-42-19-31(29)44-33(34(40)45)32(22-3-9-25(37)10-4-22)23-5-11-26(38)12-6-23/h1-12,18-19,27-28,32-33,41,44H,13-17,20H2,(H2,40,45)(H,43,46)/t27-,28+,33+/m1/s1.
What are the key properties of [(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]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 4.95, 13 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)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 130274630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).