Molecules/Indium In-111 Pentetreotide

Indium In-111 Pentetreotide

2-[2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(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]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl]propanedioate;indium-111(3+)

C62H80InN12O19S2-1472.40 g/molCID 76871863

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Molecular Identity

Indium In-111 Pentetreotide

PubChem CID: 76871863

2D Structure

Properties

C₆₂H₈₀InN₁₂O₁₉S₂-

Molecular Formula

1472.40

Molecular Weight

g/mol

1471.4155

Exact Mass

553

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

2530

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(CCC(C(=O)[O-])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]

Isomeric 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(CCC(C(=O)[O-])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[111In+3]

Synonyms(20)

111In-PentetreotideIndium In 111 PentreotideM312JJ6Z32Indium In-111 pentetreotide111 In-pentetreotideIn-111 pentetreotide111indium pentetreotideRefChem:56728111-indium-pentetreotideindium ln-111 pentetreotideIndium In 111-PentetreotideIndium-In 111 PentetreotideIndium-In-111-PentetreotideIndium (111 in) pentetreotideKit for the Preparation of Indium In 111 Pentetreotide

Data from PubChem (NCBI)

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Molecular Structure

Indium In-111 Pentetreotide

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Source: PubChem

Drug Network

Trials and conditions connected to Indium In-111 Pentetreotide

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