(Q27218013)

English

N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

chemical compound

In more languages

Statements

type of chemical entity

0 references

chemical compound

0 references

569.3±0 dalton

1 reference

language of work or name

CHEMBL3400875 (English)

11 October 2016

stereoisomer of

N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

1 reference

based on heuristic

inferred from InChI

N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

1 reference

based on heuristic

inferred from InChI

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₃₉N₅O₄

1 reference

language of work or name

CHEMBL3400875 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)OC1CN(C)CC5=CC=NC=C5)C(C)CO

1 reference

language of work or name

CHEMBL3400875 (English)

11 October 2016

isomeric SMILES

C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO

1 reference

language of work or name

CHEMBL3400875 (English)

11 October 2016

Identifiers

InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23-,31+/m1/s1

1 reference

language of work or name

CHEMBL3400875 (English)

11 October 2016

NHCHRXXZNQAEEO-PKIAKLFDSA-N

2 references

language of work or name

CHEMBL3400875 (English)

11 October 2016

ChEBI release 2020-09-01

2 references

language of work or name

CHEMBL3400875 (English)

11 October 2016

matched by identifier from

NHCHRXXZNQAEEO-PKIAKLFDSA-N

mapping relation type

2 references

language of work or name

N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide (English)

11 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23-,31+/m1/s1

1 reference

language of work or name

CHEMBL3400875 (English)

11 October 2016

UniChem compound ID

1 reference

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