(Q27167401)

English

(2R)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

chemical compound

In more languages

Statements

type of chemical entity

0 references

chemical compound

0 references

562.25±0 dalton

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

stereoisomer of

(2S)-4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R)-4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2S)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R)-4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2S)-4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R)-4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R)-4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2R)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2S)-4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2S)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2S)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2S)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

(2S)-4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₃₈N₂O₅S

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

canonical SMILES

CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)O)OC1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)C(C)CO

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

isomeric SMILES

C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

Identifiers

InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25+,31+/m0/s1

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

AXBJPSYRCLUHNL-CNFUJFEGSA-N

2 references

language of work or name

CHEMBL2361224 (English)

10 October 2016

ChEBI release 2020-09-01

1 reference

language of work or name

(2R)-4-{(4S,5S)-5-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-3-butyn-2-ol (English)

10 October 2016

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

mapping relation type

1 reference

language of work or name

(2R)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol (English)

10 October 2016

1 reference

language of work or name

CHEMBL2361224 (English)

10 October 2016

UniChem compound ID

1 reference

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