N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide (Q27214821)

MLS002473913 (English)

N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

2 references

inferred from InChIKey

N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

1 reference

N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

1 reference

N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

1 reference

chemical formula

C₂₇H₃₃ClF₃N₃O₆S

1 reference

MLS002473913 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)OC1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)C(C)CO

1 reference

MLS002473913 (English)

11 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO

1 reference

MLS002473913 (English)

InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18-,24-/m0/s1

11 October 2016

Identifiers

InChI

1 reference

MLS002473913 (English)

BTSOZOCIIHDJJX-XFAGBWLFSA-N

11 October 2016

InChIKey

2 references

MLS002473913 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-{(2R,3S)-2-({[(4-Chlorophenyl)sulfonyl](methyl)amino}methyl)-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-4,4,4-trifluorobutanamide (English)

11 October 2016

1 reference

MLS002473913 (English)

11 October 2016

ChEBI ID

124580

mapping relation type

1 reference

N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide (English)

11 October 2016

1 reference