N-[(2R,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]-4-oxanecarboxamide (Q27191458)

BRD-K28665420-001-01-3 (English)

N-[(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]-4-oxanecarboxamide

10 October 2016

stereoisomer of

2 references

inferred from InChIKey

N-[(2R,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]-4-oxanecarboxamide

1 reference

N-[(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]-4-oxanecarboxamide

1 reference

N-[(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]-4-oxanecarboxamide

1 reference

N-[(2S,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]-4-oxanecarboxamide

1 reference

chemical formula

C₃₀H₃₉N₃O₇

1 reference

BRD-K28665420-001-01-3 (English)

10 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)OC1CN(C)CC4=CC5=C(C=C4)OCO5)C(C)CO

1 reference

BRD-K28665420-001-01-3 (English)

10 October 2016

isomeric SMILES

C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO

1 reference

BRD-K28665420-001-01-3 (English)

InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20+,27+/m1/s1

10 October 2016

Identifiers

InChI

1 reference

BRD-K28665420-001-01-3 (English)

NQBSYXGUJZNUSC-JVAFGIKQSA-N

10 October 2016

InChIKey

2 references

BRD-K28665420-001-01-3 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

BRD-K28665420-001-01-3 (English)

10 October 2016

ChEBI ID

111759

mapping relation type

2 references

N-[(2R,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]-4-oxanecarboxamide (English)