CHEBI:213219 - Bisebromoamide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Bisebromoamide
ChEBI ID CHEBI:213219
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H72BrN7O8S
Net Charge 0
Average Mass 1023.140
Monoisotopic Mass 1021.43465
InChI InChI=1S/C51H72BrN7O8S/c1-12-41(60)37-19-16-22-58(37)46(64)39(26-33-17-14-13-15-18-33)57(11)45(63)36(23-30(2)3)54-49(67)51(9)29-68-43(55-51)38-24-31(4)28-59(38)47(65)40(27-34-20-21-42(61)35(52)25-34)56(10)44(62)32(5)53-48(66)50(6,7)8/h13-15,17-18,20-21,25,30-32,36-40,61H,12,16,19,22-24,26-29H2,1-11H3,(H,53,66)(H,54,67)/t31-,32-,36+,37-,38-,39-,40+,51-/m0/s1
InChIKey XNEWSWFKSIOKDS-VUFZTDKHSA-N
SMILES BrC1=C(O)C=CC(=C1)C[C@@H](N(C(=O)[C@@H](NC(=O)C(C)(C)C)C)C)C(=O)N2[C@H](C=3SC[C@](N3)(C(=O)N[C@@H](C(=O)N([C@H](C(=O)N4[C@H](C(=O)CC)CCC4)CC5=CC=CC=C5)C)CC(C)C)C)C[C@@H](C2)C
Metabolite of Species Details
Lyngbya (NCBI:txid28073) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Bisebromoamide (CHEBI:213219) is a dipeptide (CHEBI:46761)
IUPAC Name
(4R)-2-[(2S,4S)-1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-methylamino]propanoyl]-4-methylpyrrolidin-2-yl]-4-methyl-N-[(2R)-4-methyl-1-[methyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-5H-1,3-thiazole-4-carboxamide
Manual Xref Database
27025887 ChemSpider
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