N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (Q27223536)

CHEMBL2133788 (English)

N-(2-aminophenyl)-N'-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide

12 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₄₅Cl₂N₅O₅

1 reference

CHEMBL2133788 (English)

12 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)OC1CN(C)CC4=CC(=C(C=C4)Cl)Cl)C(C)CO

1 reference

CHEMBL2133788 (English)

12 October 2016

isomeric SMILES

C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO

1 reference

CHEMBL2133788 (English)

InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)26-10-9-13-31(35(26)48-32(23)21-42(3)20-25-16-17-27(37)28(38)18-25)41-34(46)15-6-4-5-14-33(45)40-30-12-8-7-11-29(30)39/h7-13,16-18,23-24,32,44H,4-6,14-15,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24+,32+/m1/s1

12 October 2016

Identifiers

InChI

1 reference

CHEMBL2133788 (English)

KPNIWBUOMWGGPJ-FXZPAHAQSA-N

12 October 2016

InChIKey

2 references

CHEMBL2133788 (English)

12 October 2016

stated in

ChEBI release 2020-09-01

1 reference

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

12 October 2016

2 references

CHEMBL2133788 (English)

matched by identifier from

12 October 2016

InChIKey

KPNIWBUOMWGGPJ-FXZPAHAQSA-N

ChEBI ID

130028

mapping relation type

2 references

N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide (English)