tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C36H53FN6O7S — CID 175915889

IUPACtert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCCS(=O)(=O)N[C@@]1(C)COc2ncc(Cc3ccc(F)cc3)cc2N1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1[C@H](C)COC[C@H]1C
InChIInChI=1S/C36H53FN6O7S/c1-9-51(46,47)39-36(8)23-49-33-31(15-28(16-38-33)14-27-10-12-29(37)13-11-27)43(36)32(44)20-40-17-24(2)42(34(45)50-35(5,6)7)19-30(40)18-41-25(3)21-48-22-26(41)4/h10-13,15-16,24-26,30,39H,9,14,17-23H2,1-8H3/t24-,25-,26-,30+,36-/m1/s1
InChIKeyOYVFJXBJVOOAHR-VMBCOHCQSA-N
MW732.92 g/mol
LogP3.61
Rot. Bonds9

About tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 175915889) has the molecular formula C36H53FN6O7S and a molecular weight of 732.92 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID175915889
Molecular FormulaC36H53FN6O7S
Molecular Weight732.92 g/mol
Exact Mass732.37
IUPAC Nametert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCCS(=O)(=O)N[C@@]1(C)COc2ncc(Cc3ccc(F)cc3)cc2N1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1[C@H](C)COC[C@H]1C
InChIInChI=1S/C36H53FN6O7S/c1-9-51(46,47)39-36(8)23-49-33-31(15-28(16-38-33)14-27-10-12-29(37)13-11-27)43(36)32(44)20-40-17-24(2)42(34(45)50-35(5,6)7)19-30(40)18-41-25(3)21-48-22-26(41)4/h10-13,15-16,24-26,30,39H,9,14,17-23H2,1-8H3/t24-,25-,26-,30+,36-/m1/s1
InChIKeyOYVFJXBJVOOAHR-VMBCOHCQSA-N
XLogP3.61
TPSA133.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526625
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90101865
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526797
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-(propanoylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526493
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-formyl-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526862
tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981774
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 140768784
tert-butyl (2R,5S)-5-[(2-cyanomorpholin-4-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 154060859
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 154278451
tert-butyl (2R,5S)-4-[2-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 167526877
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526586
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1,4-oxazepan-4-yl)methyl]piperazine-1-carboxylate
CID 118364257

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 175915889) is tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is CCS(=O)(=O)N[C@@]1(C)COc2ncc(Cc3ccc(F)cc3)cc2N1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1[C@H](C)COC[C@H]1C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OYVFJXBJVOOAHR-VMBCOHCQSA-N. The full InChI is InChI=1S/C36H53FN6O7S/c1-9-51(46,47)39-36(8)23-49-33-31(15-28(16-38-33)14-27-10-12-29(37)13-11-27)43(36)32(44)20-40-17-24(2)42(34(45)50-35(5,6)7)19-30(40)18-41-25(3)21-48-22-26(41)4/h10-13,15-16,24-26,30,39H,9,14,17-23H2,1-8H3/t24-,25-,26-,30+,36-/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 732.92 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175915889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).