Pentetreotide

HCID 72128

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Basic information

CAS: 138661-02-6
Standard SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: CNLWNYCFDMAZCB-HUVROIHYSA-N
Molecular formula: C63H87N13O19S2
Average molar mass: 1,394.6 g/mol
Monoisotopic mass: 1,393.56825994

Overview

Pentetreotide has been used in trials studying the diagnosis of Cushing's syndrome.

Names & identifiers

Preferred name: Pentetreotide
IUPAC: 2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

Names & synonyms

PentetreotideDTPA-SMS138661-02-6SDZ 215-811s(-)-pentetoreotideG083B71P98SDZ-215-811SSDZ-215811L-Cysteinamide, N-(2-((2-(bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (3-8)-disulfide, (R-,(R*,R*))-pentetreotidumPentetreotidaDTXSID001027431

Show more names

RefChem:860057V09IB01DTXCID2015115952-(2-((2-(((2R)-1-(((4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-(((2R,3R)-1,3-dihydroxybutan-2-yl)carbamoyl)-7-((1R)-1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-(carboxymethyl)amino)ethyl-(2-(bis(carboxymethyl)amino)ethyl)amino)acetic acidPentetoreotideN-(2-((2-(Bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (3-8)-disulfideDTPA-octreotidePentetreotide [INN:BAN]

Database identifiers

Properties

Computed structural properties

XLogP: -9.4
Topological polar surface area: 545 Å²
Hydrogen bond donors: 17
Hydrogen bond acceptors: 25
Rotatable bonds: 34
Heavy atoms: 97
Formal charge: 0
Complexity: 2,590

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