(3S,4aR,8aR)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (Q27166487)

BRD-K60460488-066-01-0 (English)

9 October 2016

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₅N₃O₄S

1 reference

BRD-K60460488-066-01-0 (English)

9 October 2016

canonical SMILES

CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O

1 reference

BRD-K60460488-066-01-0 (English)

9 October 2016

isomeric SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@@H]4CCCC[C@@H]4C[C@H]3C(=O)NC(C)(C)C)O

1 reference

BRD-K60460488-066-01-0 (English)

InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27+,29-/m1/s1

9 October 2016

Identifiers

InChI

1 reference

BRD-K60460488-066-01-0 (English)

QAGYKUNXZHXKMR-BBDMRMKHSA-N

9 October 2016

InChIKey

2 references

BRD-K60460488-066-01-0 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

BRD-K60460488-066-01-0 (English)

9 October 2016

ChEBI ID

94678

mapping relation type

1 reference