(Q105250228)

English

(2S,3S)-2-(dimethylamino)-N-[(3R,4R,7R,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide

chemical compound

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instance of

type of chemical entity

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subclass of

N-[5,8-dihydroxy-7-(1H-indol-3-ylmethyl)-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentanimidic acid

1 reference

based on heuristic

inferred from SMILES

N-[(10Z)-5,8-dihydroxy-7-(1H-indol-3-ylmethyl)-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentanimidic acid

1 reference

based on heuristic

inferred from SMILES

mass

573.331504856 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2S,3R)-2-(dimethylamino)-N-[(3R,4S,7S,10E)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2S,3R)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₃N₅O₄

0 references

canonical SMILES

CCC(C)C(C(=O)NC1C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC=Cc2ccc(cc2)OC1C(C)C)N(C)C

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isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C

0 references

found in taxon

Discaria americana

1 reference

stated in

Peptide alkaloids of Discaria longispina

Identifiers

InChI

InChI=1S/C33H43N5O4/c1-7-21(4)29(38(5)6)33(41)37-28-30(20(2)3)42-24-14-12-22(13-15-24)16-17-34-31(39)27(36-32(28)40)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,39)(H,36,40)(H,37,41)/b17-16-/t21-,27+,28+,29-,30+/m0/s1

0 references

InChIKey

SCJZVYYNGPHJMK-BVHOMKMYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SCJZVYYNGPHJMK-BVHOMKMYSA-N

(Q105250228)

(2S,3S)-2-(dimethylamino)-N-[(3R,4R,7R,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide

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