N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide (Q27218926)

CHEMBL2138292 (English)

11 October 2016

chemical formula

C₄₀H₄₄N₄O₄

1 reference

CHEMBL2138292 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)OC1CN(C)CC5=CC=C(C=C5)C6=CC=CC=C6)C(C)CO

1 reference

CHEMBL2138292 (English)

11 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=C(C=C5)C6=CC=CC=C6)[C@@H](C)CO

1 reference

CHEMBL2138292 (English)

InChI=1S/C40H44N4O4/c1-27-22-44(28(2)26-45)40(47)35-21-33(41-39(46)20-32-24-43(4)36-13-9-8-12-34(32)36)18-19-37(35)48-38(27)25-42(3)23-29-14-16-31(17-15-29)30-10-6-5-7-11-30/h5-19,21,24,27-28,38,45H,20,22-23,25-26H2,1-4H3,(H,41,46)/t27-,28-,38-/m0/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL2138292 (English)

HLJJEFQTBOXRLT-CUBHQPEVSA-N

11 October 2016

InChIKey

2 references

CHEMBL2138292 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-{(2R,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl}-2-(1-methyl-1H-indol-3-yl)acetamide (English)

11 October 2016

2 references

CHEMBL2138292 (English)

matched by identifier from

11 October 2016

InChIKey

HLJJEFQTBOXRLT-CUBHQPEVSA-N

ChEBI ID

126833

mapping relation type

2 references

N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide (English)