methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H39N7O4S — CID 122638873

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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](CSc2ncnc3[nH]ncc23)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39N7O4S/c1-23-30(21-48-35-28-20-40-43-33(28)38-22-39-35)47-27(19-37-23)18-17-24-11-9-10-16-29(24)41-34(44)32(42-36(45)46-2)31(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,20,22-23,27,30-32,37H,17-19,21H2,1-2H3,(H,41,44)(H,42,45)(H,38,39,40,43)/t23-,27-,30-,32+/m1/s1
InChIKeyKUIIJDHMCIRSEM-GQSCDFGCSA-N
MW665.82 g/mol
LogP5.32
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 122638873) has the molecular formula C36H39N7O4S and a molecular weight of 665.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID122638873
Molecular FormulaC36H39N7O4S
Molecular Weight665.82 g/mol
Exact Mass665.28
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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](CSc2ncnc3[nH]ncc23)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39N7O4S/c1-23-30(21-48-35-28-20-40-43-33(28)38-22-39-35)47-27(19-37-23)18-17-24-11-9-10-16-29(24)41-34(44)32(42-36(45)46-2)31(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,20,22-23,27,30-32,37H,17-19,21H2,1-2H3,(H,41,44)(H,42,45)(H,38,39,40,43)/t23-,27-,30-,32+/m1/s1
InChIKeyKUIIJDHMCIRSEM-GQSCDFGCSA-N
XLogP5.32
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(1S)-1-benzhydryl-2-oxo-2-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]ethyl]carbamate
CID 86578266
methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
CID 118187658
methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methyl-morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
CID 118187936
methyl N-[(1S)-1-[[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]-5-methyl-morpholin-2-yl]ethyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
CID 122638841
methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
CID 122638861
2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 11584683
ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
CID 20597533
ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate
CID 20597534
ethyl 4-methylsulfanyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
CID 20597535
methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate
CID 59101456
methyl (3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate
CID 60088890
methyl N-[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
CID 90076189

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 122638873) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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](CSc2ncnc3[nH]ncc23)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is KUIIJDHMCIRSEM-GQSCDFGCSA-N. The full InChI is InChI=1S/C36H39N7O4S/c1-23-30(21-48-35-28-20-40-43-33(28)38-22-39-35)47-27(19-37-23)18-17-24-11-9-10-16-29(24)41-34(44)32(42-36(45)46-2)31(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,20,22-23,27,30-32,37H,17-19,21H2,1-2H3,(H,41,44)(H,42,45)(H,38,39,40,43)/t23-,27-,30-,32+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)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-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 665.82 g/mol, XLogP of 5.32, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 122638873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).