methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C33H38F3N5O7 — CID 86577911

IUPACmethyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1c(CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)ccnc1OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38F3N5O7/c1-45-30-27(23(15-16-37-30)13-14-25-17-38-24(18-47-25)19-48-31(43)39-20-33(34,35)36)40-29(42)28(41-32(44)46-2)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,15-16,24-26,28,38H,13-14,17-20H2,1-2H3,(H,39,43)(H,40,42)(H,41,44)/t24-,25+,28-/m0/s1
InChIKeyYTJAROJIFHYKPW-OARDWFSCSA-N
MW673.69 g/mol
LogP4.16
Rot. Bonds13

About methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86577911) has the molecular formula C33H38F3N5O7 and a molecular weight of 673.69 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID86577911
Molecular FormulaC33H38F3N5O7
Molecular Weight673.69 g/mol
Exact Mass673.27
IUPAC Namemethyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1c(CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)ccnc1OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38F3N5O7/c1-45-30-27(23(15-16-37-30)13-14-25-17-38-24(18-47-25)19-48-31(43)39-20-33(34,35)36)40-29(42)28(41-32(44)46-2)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,15-16,24-26,28,38H,13-14,17-20H2,1-2H3,(H,39,43)(H,40,42)(H,41,44)/t24-,25+,28-/m0/s1
InChIKeyYTJAROJIFHYKPW-OARDWFSCSA-N
XLogP4.16
TPSA149.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.69
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-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-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86577911) is methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1c(CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)ccnc1OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is YTJAROJIFHYKPW-OARDWFSCSA-N. The full InChI is InChI=1S/C33H38F3N5O7/c1-45-30-27(23(15-16-37-30)13-14-25-17-38-24(18-47-25)19-48-31(43)39-20-33(34,35)36)40-29(42)28(41-32(44)46-2)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,15-16,24-26,28,38H,13-14,17-20H2,1-2H3,(H,39,43)(H,40,42)(H,41,44)/t24-,25+,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 673.69 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[2-methoxy-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86577911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).