1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea (Q27220056)

CHEMBL2362248 (English)

1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea

2 references

inferred from InChIKey

1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea

1 reference

1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea

1 reference

1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea

1 reference

chemical formula

C₃₁H₃₄F₄N₄O₆S

1 reference

CHEMBL2362248 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C(C)CO

1 reference

CHEMBL2362248 (English)

11 October 2016

isomeric SMILES

C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO

1 reference

CHEMBL2362248 (English)

InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20+,28+/m1/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL2362248 (English)

VBIHEYQLZSGFAG-HNPLUWAHSA-N

11 October 2016

InChIKey

2 references

CHEMBL2362248 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4-Fluoro-N-{[(2R,3R)-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-9-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-2-yl]methyl}-N-methylbenzenesulfonamide (English)

11 October 2016

2 references

CHEMBL2362248 (English)

matched by identifier from

11 October 2016

InChIKey

VBIHEYQLZSGFAG-HNPLUWAHSA-N

ChEBI ID

127484

mapping relation type

2 references

1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea (English)