methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C35H41F3N4O7 — CID 86578272

IUPACmethyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(C)(C)O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H41F3N4O7/c1-35(2,46)20-40-33(44)49-19-25-18-48-26(17-39-25)15-16-27-28(38)5-4-6-29(27)41-32(43)31(42-34(45)47-3)30(21-7-11-23(36)12-8-21)22-9-13-24(37)14-10-22/h4-14,25-26,30-31,39,46H,15-20H2,1-3H3,(H,40,44)(H,41,43)(H,42,45)/t25-,26+,31-/m0/s1
InChIKeyPJQIDVKDHJGBJN-HEHLMWRFSA-N
MW686.73 g/mol
LogP4.39
Rot. Bonds13

About methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 86578272) has the molecular formula C35H41F3N4O7 and a molecular weight of 686.73 g/mol. Its IUPAC name is methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID86578272
Molecular FormulaC35H41F3N4O7
Molecular Weight686.73 g/mol
Exact Mass686.29
IUPAC Namemethyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(C)(C)O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H41F3N4O7/c1-35(2,46)20-40-33(44)49-19-25-18-48-26(17-39-25)15-16-27-28(38)5-4-6-29(27)41-32(43)31(42-34(45)47-3)30(21-7-11-23(36)12-8-21)22-9-13-24(37)14-10-22/h4-14,25-26,30-31,39,46H,15-20H2,1-3H3,(H,40,44)(H,41,43)(H,42,45)/t25-,26+,31-/m0/s1
InChIKeyPJQIDVKDHJGBJN-HEHLMWRFSA-N
XLogP4.39
TPSA147.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.73
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 86578272) is methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(C)(C)O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PJQIDVKDHJGBJN-HEHLMWRFSA-N. The full InChI is InChI=1S/C35H41F3N4O7/c1-35(2,46)20-40-33(44)49-19-25-18-48-26(17-39-25)15-16-27-28(38)5-4-6-29(27)41-32(43)31(42-34(45)47-3)30(21-7-11-23(36)12-8-21)22-9-13-24(37)14-10-22/h4-14,25-26,30-31,39,46H,15-20H2,1-3H3,(H,40,44)(H,41,43)(H,42,45)/t25-,26+,31-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 686.73 g/mol, XLogP of 4.39, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).