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

C36H39FN6O6 — CID 90279086

IUPACmethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C36H39FN6O6/c1-47-36(46)43(34(44)33(38)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-20-39-23-42-30(31)17-16-29-19-40-28(21-48-29)22-49-35(45)41-18-24-12-14-27(37)15-13-24/h2-15,20,23,28-29,32-33,40H,16-19,21-22,38H2,1H3,(H,41,45)/t28-,29+,33-/m0/s1
InChIKeyJIFYQLQMOMGBTK-FBXLTAPESA-N
MW670.74 g/mol
LogP4.09
Rot. Bonds12

About 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

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 (PubChem CID 90279086) has the molecular formula C36H39FN6O6 and a molecular weight of 670.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate
PubChem CID90279086
Molecular FormulaC36H39FN6O6
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Namemethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C36H39FN6O6/c1-47-36(46)43(34(44)33(38)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-20-39-23-42-30(31)17-16-29-19-40-28(21-48-29)22-49-35(45)41-18-24-12-14-27(37)15-13-24/h2-15,20,23,28-29,32-33,40H,16-19,21-22,38H2,1H3,(H,41,45)/t28-,29+,33-/m0/s1
InChIKeyJIFYQLQMOMGBTK-FBXLTAPESA-N
XLogP4.09
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.74
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1.
What is the InChIKey of 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?
The InChIKey is JIFYQLQMOMGBTK-FBXLTAPESA-N. The full InChI is InChI=1S/C36H39FN6O6/c1-47-36(46)43(34(44)33(38)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-20-39-23-42-30(31)17-16-29-19-40-28(21-48-29)22-49-35(45)41-18-24-12-14-27(37)15-13-24/h2-15,20,23,28-29,32-33,40H,16-19,21-22,38H2,1H3,(H,41,45)/t28-,29+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 670.74 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90279086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).