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CHEBI:60998 - Ac-Cha-Gpg-Disc-Nle-NMeBn

ChEBI IDCHEBI:60998
ChEBI NameAc-Cha-Gpg-Disc-Nle-NMeBn
Stars
DefinitionA synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Disc and Nle-NMeBn residues coupled in sequence.
Secondary ChEBI IDCHEBI:62369
Last Modified12 November 2012
SubmitterSteve
DownloadsMolfile
FormulaC42H60N8O5
Net Charge0
Average Mass756.993
Monoisotopic Mass756.46867
SMILESCCCC[C@H](NC(=O)[C@@H]1c2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(C(=N)N)CC1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C42H60N8O5/c1-4-5-20-34(40(54)48(3)26-30-16-10-7-11-17-30)46-39(53)37-33-19-13-12-18-32(33)27-50(37)41(55)36(31-21-23-49(24-22-31)42(43)44)47-38(52)35(45-28(2)51)25-29-14-8-6-9-15-29/h7,10-13,16-19,29,31,34-37H,4-6,8-9,14-15,20-27H2,1-3H3,(H3,43,44)(H,45,51)(H,46,53)(H,47,52)/t34-,35-,36-,37-/m0/s1
InChIKeyOGAVZQWZJMOGIA-BQYLNSIHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ac-Cha-Gpg-Disc-Nle-NMeBn (CHEBI:60998) is a tetrapeptide (CHEBI:48030)
IUPAC Names 
(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide
(1S)-2-[(2S)-2-{[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino}-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide
Synonyms  Source
Ac-(Cha)(Gpg)(Disc)(Nle)-NMeBnChEBI
Ac(Cha)(Gpg)(Disc)Nle-N(Me)BnChEBI
Citations