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

C37H41N7O4S — CID 122638861

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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](CSc2ncnc3c2cnn3C)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H41N7O4S/c1-24-31(22-49-36-29-21-41-44(2)34(29)39-23-40-36)48-28(20-38-24)19-18-25-12-10-11-17-30(25)42-35(45)33(43-37(46)47-3)32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-17,21,23-24,28,31-33,38H,18-20,22H2,1-3H3,(H,42,45)(H,43,46)/t24-,28-,31-,33+/m1/s1
InChIKeySOLFLRLBHANMLA-DGZMBAJRSA-N
MW679.85 g/mol
LogP5.33
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 122638861) has the molecular formula C37H41N7O4S and a molecular weight of 679.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID122638861
Molecular FormulaC37H41N7O4S
Molecular Weight679.85 g/mol
Exact Mass679.29
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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](CSc2ncnc3c2cnn3C)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H41N7O4S/c1-24-31(22-49-36-29-21-41-44(2)34(29)39-23-40-36)48-28(20-38-24)19-18-25-12-10-11-17-30(25)42-35(45)33(43-37(46)47-3)32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-17,21,23-24,28,31-33,38H,18-20,22H2,1-3H3,(H,42,45)(H,43,46)/t24-,28-,31-,33+/m1/s1
InChIKeySOLFLRLBHANMLA-DGZMBAJRSA-N
XLogP5.33
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 122638861) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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](CSc2ncnc3c2cnn3C)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is SOLFLRLBHANMLA-DGZMBAJRSA-N. The full InChI is InChI=1S/C37H41N7O4S/c1-24-31(22-49-36-29-21-41-44(2)34(29)39-23-40-36)48-28(20-38-24)19-18-25-12-10-11-17-30(25)42-35(45)33(43-37(46)47-3)32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-17,21,23-24,28,31-33,38H,18-20,22H2,1-3H3,(H,42,45)(H,43,46)/t24-,28-,31-,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)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-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 679.85 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 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)-5-methyl-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 122638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).