methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H38FN3O5 — CID 118362990

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(F)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38FN3O5/c1-43-36(42)40-34(33(26-11-4-2-5-12-26)27-13-6-3-7-14-27)35(41)39-32-15-9-8-10-25(32)16-19-30-22-38-23-31(45-30)24-44-29-20-17-28(37)18-21-29/h2-15,17-18,20-21,30-31,33-34,38H,16,19,22-24H2,1H3,(H,39,41)(H,40,42)/t30-,31+,34+/m1/s1
InChIKeyHOGIVLQFHIVANM-JGBIIJINSA-N
MW611.71 g/mol
LogP5.69
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118362990) has the molecular formula C36H38FN3O5 and a molecular weight of 611.71 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118362990
Molecular FormulaC36H38FN3O5
Molecular Weight611.71 g/mol
Exact Mass611.28
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(F)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38FN3O5/c1-43-36(42)40-34(33(26-11-4-2-5-12-26)27-13-6-3-7-14-27)35(41)39-32-15-9-8-10-25(32)16-19-30-22-38-23-31(45-30)24-44-29-20-17-28(37)18-21-29/h2-15,17-18,20-21,30-31,33-34,38H,16,19,22-24H2,1H3,(H,39,41)(H,40,42)/t30-,31+,34+/m1/s1
InChIKeyHOGIVLQFHIVANM-JGBIIJINSA-N
XLogP5.69
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118362990) is methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(F)cc2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HOGIVLQFHIVANM-JGBIIJINSA-N. The full InChI is InChI=1S/C36H38FN3O5/c1-43-36(42)40-34(33(26-11-4-2-5-12-26)27-13-6-3-7-14-27)35(41)39-32-15-9-8-10-25(32)16-19-30-22-38-23-31(45-30)24-44-29-20-17-28(37)18-21-29/h2-15,17-18,20-21,30-31,33-34,38H,16,19,22-24H2,1H3,(H,39,41)(H,40,42)/t30-,31+,34+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 611.71 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).