methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate

C35H41F3N4O7 — CID 90279127

IUPACmethyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(C)(C)O)CO1
InChIInChI=1S/C35H41F3N4O7/c1-35(2,46)20-41-33(44)49-19-25-18-48-26(17-40-25)15-16-27-28(38)5-4-6-29(27)42(34(45)47-3)32(43)31(39)30(21-7-11-23(36)12-8-21)22-9-13-24(37)14-10-22/h4-14,25-26,30-31,40,46H,15-20,39H2,1-3H3,(H,41,44)/t25-,26+,31-/m0/s1
InChIKeyPIOZSOXVAVWGMS-HEHLMWRFSA-N
MW686.73 g/mol
LogP4.15
Rot. Bonds12

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

methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 90279127) has the molecular formula C35H41F3N4O7 and a molecular weight of 686.73 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
PubChem CID90279127
Molecular FormulaC35H41F3N4O7
Molecular Weight686.73 g/mol
Exact Mass686.29
IUPAC Namemethyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(C)(C)O)CO1
InChIInChI=1S/C35H41F3N4O7/c1-35(2,46)20-41-33(44)49-19-25-18-48-26(17-40-25)15-16-27-28(38)5-4-6-29(27)42(34(45)47-3)32(43)31(39)30(21-7-11-23(36)12-8-21)22-9-13-24(37)14-10-22/h4-14,25-26,30-31,40,46H,15-20,39H2,1-3H3,(H,41,44)/t25-,26+,31-/m0/s1
InChIKeyPIOZSOXVAVWGMS-HEHLMWRFSA-N
XLogP4.15
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.73
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate with MolForge

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Related Compounds

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279092
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279079
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577848
[(3S,6R)-6-[2-(2-fluoro-6-methylphenyl)ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 122626187
methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
CID 90279012
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438181
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate
CID 90279086
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 123384212
methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate
CID 90279020
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 73437977
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate
CID 130319835
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
CID 90279273

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 90279127) is methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(C)(C)O)CO1.
What is the InChIKey of methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The InChIKey is PIOZSOXVAVWGMS-HEHLMWRFSA-N. The full InChI is InChI=1S/C35H41F3N4O7/c1-35(2,46)20-41-33(44)49-19-25-18-48-26(17-40-25)15-16-27-28(38)5-4-6-29(27)42(34(45)47-3)32(43)31(39)30(21-7-11-23(36)12-8-21)22-9-13-24(37)14-10-22/h4-14,25-26,30-31,40,46H,15-20,39H2,1-3H3,(H,41,44)/t25-,26+,31-/m0/s1.
What are the key properties of methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 686.73 g/mol, XLogP of 4.15, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 90279127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).