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CHEBI:60995 - Ac-Cha-Gpg-Tic-Nle-NMeBn

ChEBI IDCHEBI:60995
ChEBI NameAc-Cha-Gpg-Tic-Nle-NMeBn
Stars
DefinitionA synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NMeBn residues coupled in sequence.
Last Modified14 January 2011
SubmitterSteve
DownloadsMolfile
FormulaC43H62N8O5
Net Charge0
Average Mass771.020
Monoisotopic Mass770.48432
SMILESCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(C(=N)N)CC1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C43H62N8O5/c1-4-5-20-35(41(55)49(3)27-31-16-10-7-11-17-31)47-40(54)37-26-33-18-12-13-19-34(33)28-51(37)42(56)38(32-21-23-50(24-22-32)43(44)45)48-39(53)36(46-29(2)52)25-30-14-8-6-9-15-30/h7,10-13,16-19,30,32,35-38H,4-6,8-9,14-15,20-28H2,1-3H3,(H3,44,45)(H,46,52)(H,47,54)(H,48,53)/t35-,36-,37-,38-/m0/s1
InChIKeySQKMBJGVJSYLFF-ZQWQDMLBSA-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-Tic-Nle-NMeBn (CHEBI:60995) is a tetrapeptide (CHEBI:48030)
IUPAC Name 
(3S)-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}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Synonym  Source
Ac-(Cha)(Gpg)(Tic)(Nle)-NMeBnChEBI
Citations