methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H40N6O4S — CID 118187936

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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](CSc2nc3ncccc3[nH]2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N6O4S/c1-24-31(23-48-36-41-30-18-11-21-38-34(30)43-36)47-28(22-39-24)20-19-25-12-9-10-17-29(25)40-35(44)33(42-37(45)46-2)32(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-18,21,24,28,31-33,39H,19-20,22-23H2,1-2H3,(H,40,44)(H,42,45)(H,38,41,43)/t24-,28-,31-,33+/m1/s1
InChIKeyVLTDFKXHDJKQSI-DGZMBAJRSA-N
MW664.83 g/mol
LogP5.92
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118187936) has the molecular formula C37H40N6O4S and a molecular weight of 664.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118187936
Molecular FormulaC37H40N6O4S
Molecular Weight664.83 g/mol
Exact Mass664.28
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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](CSc2nc3ncccc3[nH]2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N6O4S/c1-24-31(23-48-36-41-30-18-11-21-38-34(30)43-36)47-28(22-39-24)20-19-25-12-9-10-17-29(25)40-35(44)33(42-37(45)46-2)32(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-18,21,24,28,31-33,39H,19-20,22-23H2,1-2H3,(H,40,44)(H,42,45)(H,38,41,43)/t24-,28-,31-,33+/m1/s1
InChIKeyVLTDFKXHDJKQSI-DGZMBAJRSA-N
XLogP5.92
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-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)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118187936) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-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](CSc2nc3ncccc3[nH]2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is VLTDFKXHDJKQSI-DGZMBAJRSA-N. The full InChI is InChI=1S/C37H40N6O4S/c1-24-31(23-48-36-41-30-18-11-21-38-34(30)43-36)47-28(22-39-24)20-19-25-12-9-10-17-29(25)40-35(44)33(42-37(45)46-2)32(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-18,21,24,28,31-33,39H,19-20,22-23H2,1-2H3,(H,40,44)(H,42,45)(H,38,41,43)/t24-,28-,31-,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 664.83 g/mol, XLogP of 5.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118187936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).