Molecules/Pentetreotide

Pentetreotide

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

C63H87N13O19S21394.60 g/molCID 72128

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Molecular Identity

Pentetreotide

PubChem CID: 72128

2D Structure

Properties

C₆₃H₈₇N₁₃O₁₉S₂

Molecular Formula

1394.60

Molecular Weight

g/mol

1393.5683

Exact Mass

-9.4

XLogP

Drug-like (Lipinski: < 5)

545

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

2590

Complexity

SMILES

Canonical SMILES

SMILES: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O

Isomeric SMILES

SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O

Synonyms(20)

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*))-pentetreotidumPentetreotidaDTXSID001027431RefChem:860057V09IB01DTXCID201511595

Data from PubChem (NCBI)

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Molecular Structure

Pentetreotide

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Source: PubChem

Drug Network

Trials and conditions connected to Pentetreotide

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