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CHEBI:60992 - Ac-Cha-Gpg-Tic-Nle-NHCH2CH2Ph

ChEBI IDCHEBI:60992
ChEBI NameAc-Cha-Gpg-Tic-Nle-NHCH2CH2Ph
Stars
ASCII NameAc-Cha-Gpg-Tic-Nle-NHCH2CH2Ph
DefinitionA synthetic tetrapeptide composed of the non-natural Ac-Cha, Gpg, Tic and Nle-NHCH2CH2Ph 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)NCCc1ccccc1
InChIInChI=1S/C43H62N8O5/c1-3-4-19-35(39(53)46-23-20-30-13-7-5-8-14-30)48-41(55)37-27-33-17-11-12-18-34(33)28-51(37)42(56)38(32-21-24-50(25-22-32)43(44)45)49-40(54)36(47-29(2)52)26-31-15-9-6-10-16-31/h5,7-8,11-14,17-18,31-32,35-38H,3-4,6,9-10,15-16,19-28H2,1-2H3,(H3,44,45)(H,46,53)(H,47,52)(H,48,55)(H,49,54)/t35-,36-,37-,38-/m0/s1
InChIKeyPWBPSISTOORCPE-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-NHCH2CH2Ph (CHEBI:60992) 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-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Synonyms  Source
Ac-(Ch)(Gpg)(Tic)(Nle)-NHCH2CH2PhChEBI
AcChaGpgTicNleNHCH2CH2PhChEBI