1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea (Q27187791)

MLS002473718 (English)

1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea

10 October 2016

stereoisomer of

2 references

inferred from InChIKey

1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea

inferred from InChI

1 reference

1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea

inferred from InChIKey

2 references

inferred from InChIKey

1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea

inferred from InChI

1 reference

inferred from InChI

chemical formula

C₃₀H₃₇N₅O₇

1 reference

MLS002473718 (English)

10 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)OC1CN(C)CC4=CC5=C(C=C4)OCO5)C(C)CO

1 reference

MLS002473718 (English)

10 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO

1 reference

MLS002473718 (English)

InChI=1S/C30H37N5O7/c1-17-12-35(18(2)15-36)29(37)22-7-6-8-23(31-30(38)32-27-19(3)33-42-20(27)4)28(22)41-26(17)14-34(5)13-21-9-10-24-25(11-21)40-16-39-24/h6-11,17-18,26,36H,12-16H2,1-5H3,(H2,31,32,38)/t17-,18+,26-/m0/s1

10 October 2016

Identifiers

InChI

1 reference

MLS002473718 (English)

ROWKUSIEMFYXMA-DFXHWTJYSA-N

10 October 2016

InChIKey

2 references

MLS002473718 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-{(2R,3S)-2-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (English)

10 October 2016

2 references

MLS002473718 (English)

matched by identifier from

10 October 2016

InChIKey

ROWKUSIEMFYXMA-DFXHWTJYSA-N

ChEBI ID

108824

mapping relation type

2 references

1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea (English)