methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C45H46N6O6S — CID 118187667

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COCc2ccccc2)[C@@H](CSc2nnc(-c3ccncc3)o2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H46N6O6S/c1-54-44(53)49-41(40(33-16-7-3-8-17-33)34-18-9-4-10-19-34)42(52)48-37-20-12-11-15-32(37)21-22-36-27-47-38(29-55-28-31-13-5-2-6-14-31)39(56-36)30-58-45-51-50-43(57-45)35-23-25-46-26-24-35/h2-20,23-26,36,38-41,47H,21-22,27-30H2,1H3,(H,48,52)(H,49,53)/t36-,38-,39-,41+/m1/s1
InChIKeyYLDDKZLMGSKQSL-FHSBZEGLSA-N
MW798.97 g/mol
LogP7.29
Rot. Bonds17

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 118187667) has the molecular formula C45H46N6O6S and a molecular weight of 798.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID118187667
Molecular FormulaC45H46N6O6S
Molecular Weight798.97 g/mol
Exact Mass798.32
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COCc2ccccc2)[C@@H](CSc2nnc(-c3ccncc3)o2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H46N6O6S/c1-54-44(53)49-41(40(33-16-7-3-8-17-33)34-18-9-4-10-19-34)42(52)48-37-20-12-11-15-32(37)21-22-36-27-47-38(29-55-28-31-13-5-2-6-14-31)39(56-36)30-58-45-51-50-43(57-45)35-23-25-46-26-24-35/h2-20,23-26,36,38-41,47H,21-22,27-30H2,1H3,(H,48,52)(H,49,53)/t36-,38-,39-,41+/m1/s1
InChIKeyYLDDKZLMGSKQSL-FHSBZEGLSA-N
XLogP7.29
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.97
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 118187667) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COCc2ccccc2)[C@@H](CSc2nnc(-c3ccncc3)o2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is YLDDKZLMGSKQSL-FHSBZEGLSA-N. The full InChI is InChI=1S/C45H46N6O6S/c1-54-44(53)49-41(40(33-16-7-3-8-17-33)34-18-9-4-10-19-34)42(52)48-37-20-12-11-15-32(37)21-22-36-27-47-38(29-55-28-31-13-5-2-6-14-31)39(56-36)30-58-45-51-50-43(57-45)35-23-25-46-26-24-35/h2-20,23-26,36,38-41,47H,21-22,27-30H2,1H3,(H,48,52)(H,49,53)/t36-,38-,39-,41+/m1/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 798.97 g/mol, XLogP of 7.29, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R,6S)-5-(phenylmethoxymethyl)-6-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 118187667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).