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

C36H40N8O4S — CID 122638921

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-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](C(S)c2nc(N)c3cn[nH]c3n2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N8O4S/c1-21-30(31(49)34-42-32(37)26-20-39-44-33(26)43-34)48-25(19-38-21)18-17-22-11-9-10-16-27(22)40-35(45)29(41-36(46)47-2)28(23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-16,20-21,25,28-31,38,49H,17-19H2,1-2H3,(H,40,45)(H,41,46)(H3,37,39,42,43,44)/t21-,25-,29+,30+,31?/m1/s1
InChIKeyZWTOQXZDAXPSLT-JOTYBZPLSA-N
MW680.84 g/mol
LogP4.78
Rot. Bonds11

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

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 122638921) has the molecular formula C36H40N8O4S and a molecular weight of 680.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID122638921
Molecular FormulaC36H40N8O4S
Molecular Weight680.84 g/mol
Exact Mass680.29
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-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](C(S)c2nc(N)c3cn[nH]c3n2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N8O4S/c1-21-30(31(49)34-42-32(37)26-20-39-44-33(26)43-34)48-25(19-38-21)18-17-22-11-9-10-16-27(22)40-35(45)29(41-36(46)47-2)28(23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-16,20-21,25,28-31,38,49H,17-19H2,1-2H3,(H,40,45)(H,41,46)(H3,37,39,42,43,44)/t21-,25-,29+,30+,31?/m1/s1
InChIKeyZWTOQXZDAXPSLT-JOTYBZPLSA-N
XLogP4.78
TPSA169.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

CID 86578266
CID 86578266
CID 118189520
CID 118189520
CID 118189595
CID 118189595
CID 118189610
CID 118189610
CID 122601479
CID 122601479
CID 122638841
CID 122638841
CID 122638861
CID 122638861
CID 122638873
CID 122638873
CID 90076189
CID 90076189
CID 90278977
CID 90278977
CID 118362958
CID 118362958
CID 121285288
CID 121285288

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-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)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 122638921) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-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)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-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)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-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](C(S)c2nc(N)c3cn[nH]c3n2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is ZWTOQXZDAXPSLT-JOTYBZPLSA-N. The full InChI is InChI=1S/C36H40N8O4S/c1-21-30(31(49)34-42-32(37)26-20-39-44-33(26)43-34)48-25(19-38-21)18-17-22-11-9-10-16-27(22)40-35(45)29(41-36(46)47-2)28(23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-16,20-21,25,28-31,38,49H,17-19H2,1-2H3,(H,40,45)(H,41,46)(H3,37,39,42,43,44)/t21-,25-,29+,30+,31?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 680.84 g/mol, XLogP of 4.78, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 122638921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).