N-(2-aminophenyl)-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]heptanediamide (Q27221603)

CHEMBL2356076 (English)

N-(2-aminophenyl)-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]heptanediamide

11 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₅₃N₅O₅

1 reference

CHEMBL2356076 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)OC1CN(C)CC4CCCCC4)C(C)CO

1 reference

CHEMBL2356076 (English)

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

1 reference

CHEMBL2356076 (English)

InChI=1S/C36H53N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h10-12,15-18,25-27,32,42H,4-9,13-14,19-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26+,32+/m0/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL2356076 (English)

GHZMXVOCHVGOQG-NSTRGFCRSA-N

11 October 2016

InChIKey

2 references

CHEMBL2356076 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-(2-Aminophenyl)-N'-{(2S,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}heptanediamide (English)

11 October 2016

2 references

CHEMBL2356076 (English)

matched by identifier from

11 October 2016

InChIKey

GHZMXVOCHVGOQG-NSTRGFCRSA-N

ChEBI ID

128567

mapping relation type

2 references

N-(2-aminophenyl)-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]heptanediamide (English)