4-[[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (Q27216382)

CHEMBL3183676 (English)

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

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

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

2 references

inferred from InChIKey

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

1 reference

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

inferred from InChIKey

1 reference

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

1 reference

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

1 reference

chemical formula

C₃₁H₄₂N₄O₆

1 reference

CHEMBL3183676 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)OC1CN(C)CC4=CC=C(C=C4)C(=O)O)C(C)CO

1 reference

CHEMBL3183676 (English)

11 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO

1 reference

CHEMBL3183676 (English)

InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21-,27+/m0/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL3183676 (English)

DHFYMYKOVLGPGL-NOMHHCBYSA-N

11 October 2016

InChIKey

2 references

CHEMBL3183676 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4-{[({(2S,3S)-10-[(Cyclohexylcarbamoyl)amino]-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-2-yl}methyl)(methyl)amino]methyl}benzoic acid (English)

11 October 2016

2 references

CHEMBL3183676 (English)

matched by identifier from

11 October 2016

InChIKey

DHFYMYKOVLGPGL-NOMHHCBYSA-N

ChEBI ID

125768

mapping relation type

2 references

4-[[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (English)