N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide (Q27191521)

BRD-K05154886-001-01-2 (English)

N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

10 October 2016

stereoisomer of

2 references

inferred from InChIKey

N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

2 references

inferred from InChIKey

N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

2 references

inferred from InChIKey

N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

1 reference

N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

1 reference

chemical formula

C₂₉H₃₉N₅O₅

1 reference

BRD-K05154886-001-01-2 (English)

10 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)NC4CCCCC4)C(C)CO

1 reference

BRD-K05154886-001-01-2 (English)

10 October 2016

isomeric SMILES

C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO

1 reference

BRD-K05154886-001-01-2 (English)

InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20-,25+/m1/s1

10 October 2016

Identifiers

InChI

1 reference

BRD-K05154886-001-01-2 (English)

KKCRHGGATFNVQS-FHAGJXEFSA-N

10 October 2016

InChIKey

2 references

BRD-K05154886-001-01-2 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K05154886-001-01-2 (English)

matched by identifier from

10 October 2016

InChIKey

KKCRHGGATFNVQS-FHAGJXEFSA-N

ChEBI ID

111822

mapping relation type

2 references

N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide (English)