methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H38N6O4 — CID 122601479

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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](c2nc3nccc(C)c3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N6O4/c1-23-19-20-37-34-31(23)40-33(42-34)29-22-46-27(21-38-29)18-17-24-11-9-10-16-28(24)39-35(43)32(41-36(44)45-2)30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,27,29-30,32,38H,17-18,21-22H2,1-2H3,(H,39,43)(H,41,44)(H,37,40,42)/t27-,29+,32+/m1/s1
InChIKeyXLVWGWXEAOETSS-IGKQJQGVSA-N
MW618.74 g/mol
LogP5.42
Rot. Bonds10

About methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 122601479) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID122601479
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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](c2nc3nccc(C)c3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N6O4/c1-23-19-20-37-34-31(23)40-33(42-34)29-22-46-27(21-38-29)18-17-24-11-9-10-16-28(24)39-35(43)32(41-36(44)45-2)30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,27,29-30,32,38H,17-18,21-22H2,1-2H3,(H,39,43)(H,41,44)(H,37,40,42)/t27-,29+,32+/m1/s1
InChIKeyXLVWGWXEAOETSS-IGKQJQGVSA-N
XLogP5.42
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 122601479) is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)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](c2nc3nccc(C)c3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is XLVWGWXEAOETSS-IGKQJQGVSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-23-19-20-37-34-31(23)40-33(42-34)29-22-46-27(21-38-29)18-17-24-11-9-10-16-28(24)39-35(43)32(41-36(44)45-2)30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,27,29-30,32,38H,17-18,21-22H2,1-2H3,(H,39,43)(H,41,44)(H,37,40,42)/t27-,29+,32+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 618.74 g/mol, XLogP of 5.42, 10 rotatable bonds, 4 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)-5-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 122601479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).