(Q105341933)

English

(2S)-N-[(3R,4R,7R,10Z)-7-[(2S)-butan-2-yl]-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-4-methyl-2-(methylamino)pentanimidic acid

chemical compound

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instance of

type of chemical entity

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subclass of

N-(7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-4-methyl-2-(methylamino)pentanamide

1 reference

based on heuristic

inferred from SMILES

mass

486.320605824 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₂N₄O₄

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canonical SMILES

CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)NC)C(C(C)C)Oc2ccc(cc2)C=CNC1=O

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isomeric SMILES

CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O

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found in taxon

Discaria americana

1 reference

stated in

[A new peptide alkaloid from Discaria febrifuga Mart]

Identifiers

InChI

InChI=1S/C27H42N4O4/c1-8-18(6)22-26(33)29-14-13-19-9-11-20(12-10-19)35-24(17(4)5)23(27(34)30-22)31-25(32)21(28-7)15-16(2)3/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,33)(H,30,34)(H,31,32)/b14-13-/t18-,21-,22+,23+,24+/m0/s1

0 references

InChIKey

XTUMOHUXWFAFRF-VSPPIOTNSA-N

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(Q105341933)

(2S)-N-[(3R,4R,7R,10Z)-7-[(2S)-butan-2-yl]-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-4-methyl-2-(methylamino)pentanimidic acid

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