methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H39F3N4O4S — CID 118187938

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2ncccc2C(F)(F)F)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39F3N4O4S/c1-24-31(23-49-35-29(37(38,39)40)17-11-21-41-35)48-28(22-42-24)20-19-25-12-9-10-18-30(25)43-34(45)33(44-36(46)47-2)32(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-18,21,24,28,31-33,42H,19-20,22-23H2,1-2H3,(H,43,45)(H,44,46)/t24-,28-,31-,33+/m1/s1
InChIKeyWUWLMCZEJIZTAV-DGZMBAJRSA-N
MW692.80 g/mol
LogP7.07
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118187938) has the molecular formula C37H39F3N4O4S and a molecular weight of 692.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118187938
Molecular FormulaC37H39F3N4O4S
Molecular Weight692.80 g/mol
Exact Mass692.26
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2ncccc2C(F)(F)F)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39F3N4O4S/c1-24-31(23-49-35-29(37(38,39)40)17-11-21-41-35)48-28(22-42-24)20-19-25-12-9-10-18-30(25)43-34(45)33(44-36(46)47-2)32(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-18,21,24,28,31-33,42H,19-20,22-23H2,1-2H3,(H,43,45)(H,44,46)/t24-,28-,31-,33+/m1/s1
InChIKeyWUWLMCZEJIZTAV-DGZMBAJRSA-N
XLogP7.07
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]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,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118187938) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]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,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2ncccc2C(F)(F)F)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is WUWLMCZEJIZTAV-DGZMBAJRSA-N. The full InChI is InChI=1S/C37H39F3N4O4S/c1-24-31(23-49-35-29(37(38,39)40)17-11-21-41-35)48-28(22-42-24)20-19-25-12-9-10-18-30(25)43-34(45)33(44-36(46)47-2)32(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-18,21,24,28,31-33,42H,19-20,22-23H2,1-2H3,(H,43,45)(H,44,46)/t24-,28-,31-,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 692.80 g/mol, XLogP of 7.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118187938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).