N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide (Q27187812)

CHEMBL2360666 (English)

N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-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-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide

2 references

inferred from InChIKey

N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide

2 references

inferred from InChIKey

N-[(2S,3R)-2-[[cyclohexylmethyl(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,3S)-2-[[cyclohexylmethyl(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

C₂₉H₄₅N₃O₅

1 reference

CHEMBL2360666 (English)

10 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)OC1CN(C)CC4CCCCC4)C(C)CO

1 reference

CHEMBL2360666 (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)CC4CCCCC4)[C@H](C)CO

1 reference

CHEMBL2360666 (English)

InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21+,26-/m0/s1

10 October 2016

Identifiers

InChI

1 reference

CHEMBL2360666 (English)

QPEXUVZRKHXLPB-UZINWLIJSA-N

10 October 2016

InChIKey

2 references

CHEMBL2360666 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-{(2R,3S)-2-{[(Cyclohexylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}tetrahydro-2H-pyran-4-carboxamide (English)

10 October 2016

2 references

CHEMBL2360666 (English)

matched by identifier from

10 October 2016

InChIKey

QPEXUVZRKHXLPB-UZINWLIJSA-N

ChEBI ID

108844

mapping relation type

2 references

N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide (English)