[(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-(cyclohexylmethyl)carbamate

C35H42F3N5O4 — CID 130276426

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-(cyclohexylmethyl)carbamate
SMILESNC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC2CCCCC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H42F3N5O4/c36-25-10-6-23(7-11-25)32(24-8-12-26(37)13-9-24)33(34(39)44)43-31-20-41-19-30(38)29(31)15-14-27-17-40-18-28(47-27)21-46-35(45)42-16-22-4-2-1-3-5-22/h6-13,19-20,22,27-28,32-33,40,43H,1-5,14-18,21H2,(H2,39,44)(H,42,45)/t27-,28+,33+/m1/s1
InChIKeyFYWOTCBZLFQTMR-FAVMAGOISA-N
MW653.75 g/mol
LogP5.19
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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate (PubChem CID 130276426) has the molecular formula C35H42F3N5O4 and a molecular weight of 653.75 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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate
PubChem CID130276426
Molecular FormulaC35H42F3N5O4
Molecular Weight653.75 g/mol
Exact Mass653.32
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-(cyclohexylmethyl)carbamate
SMILESNC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC2CCCCC2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H42F3N5O4/c36-25-10-6-23(7-11-25)32(24-8-12-26(37)13-9-24)33(34(39)44)43-31-20-41-19-30(38)29(31)15-14-27-17-40-18-28(47-27)21-46-35(45)42-16-22-4-2-1-3-5-22/h6-13,19-20,22,27-28,32-33,40,43H,1-5,14-18,21H2,(H2,39,44)(H,42,45)/t27-,28+,33+/m1/s1
InChIKeyFYWOTCBZLFQTMR-FAVMAGOISA-N
XLogP5.19
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.19
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-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate (CID 130276426) 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-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate is NC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC2CCCCC2)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-(cyclohexylmethyl)carbamate?
The InChIKey is FYWOTCBZLFQTMR-FAVMAGOISA-N. The full InChI is InChI=1S/C35H42F3N5O4/c36-25-10-6-23(7-11-25)32(24-8-12-26(37)13-9-24)33(34(39)44)43-31-20-41-19-30(38)29(31)15-14-27-17-40-18-28(47-27)21-46-35(45)42-16-22-4-2-1-3-5-22/h6-13,19-20,22,27-28,32-33,40,43H,1-5,14-18,21H2,(H2,39,44)(H,42,45)/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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate has a molecular weight of 653.75 g/mol, XLogP of 5.19, 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-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 130276426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).