[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C35H37F4N5O4 — CID 86578078

IUPAC[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCc1cncc(NC(=O)[C@@H](N)[C@H](c2ccc(F)cc2)c2ccc3ccccc3c2)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C35H37F4N5O4/c1-21-15-41-17-30(29(21)13-12-28-16-42-27(18-47-28)19-48-34(46)43-20-35(37,38)39)44-33(45)32(40)31(23-8-10-26(36)11-9-23)25-7-6-22-4-2-3-5-24(22)14-25/h2-11,14-15,17,27-28,31-32,42H,12-13,16,18-20,40H2,1H3,(H,43,46)(H,44,45)/t27-,28+,31+,32-/m0/s1
InChIKeySWKDJQIYBQWHSC-HXUAJKRBSA-N
MW667.70 g/mol
LogP5.36
Rot. Bonds11

About [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578078) has the molecular formula C35H37F4N5O4 and a molecular weight of 667.70 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578078
Molecular FormulaC35H37F4N5O4
Molecular Weight667.70 g/mol
Exact Mass667.28
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCc1cncc(NC(=O)[C@@H](N)[C@H](c2ccc(F)cc2)c2ccc3ccccc3c2)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C35H37F4N5O4/c1-21-15-41-17-30(29(21)13-12-28-16-42-27(18-47-28)19-48-34(46)43-20-35(37,38)39)44-33(45)32(40)31(23-8-10-26(36)11-9-23)25-7-6-22-4-2-3-5-24(22)14-25/h2-11,14-15,17,27-28,31-32,42H,12-13,16,18-20,40H2,1H3,(H,43,46)(H,44,45)/t27-,28+,31+,32-/m0/s1
InChIKeySWKDJQIYBQWHSC-HXUAJKRBSA-N
XLogP5.36
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.70
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)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 [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578078) is [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is Cc1cncc(NC(=O)[C@@H](N)[C@H](c2ccc(F)cc2)c2ccc3ccccc3c2)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is SWKDJQIYBQWHSC-HXUAJKRBSA-N. The full InChI is InChI=1S/C35H37F4N5O4/c1-21-15-41-17-30(29(21)13-12-28-16-42-27(18-47-28)19-48-34(46)43-20-35(37,38)39)44-33(45)32(40)31(23-8-10-26(36)11-9-23)25-7-6-22-4-2-3-5-24(22)14-25/h2-11,14-15,17,27-28,31-32,42H,12-13,16,18-20,40H2,1H3,(H,43,46)(H,44,45)/t27-,28+,31+,32-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 667.70 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).