Octreotide (USAN/INN)
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular Identity
Octreotide (USAN/INN)
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID: 383414
2D Structure
Properties
C49H66N10O10S2
Molecular Formula
1019.20
Molecular Weight
g/mol
1018.4405
Exact Mass
Da
1
XLogP
Drug-like (Lipinski: < 5)
383
TPSA
May have limited oral absorption
13
H-Bond Donors
14
H-Bond Acceptors
1740
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)N)C(=O)NC(CO)C(C)O)OIsomeric 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)N)C(=O)NC(CO)C(C)O)OSynonyms(20)
Octreotide (USAN/INN)RefChem:1093828C49H66N10O10S2Mycapssa10-(4-aminobutyl)-19-[(2-amino-3-phenyl-propanoyl)amino]-16-benzyl-7-(1-hydroxyethyl)-N-[2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamideOczyesaOctreotide acetate-d8orb322798SCHEMBL678434CHEMBL262746GTPL2055orb1941015SCHEMBL29454825OCT-3738-PIQZB79741
Data from PubChem (NCBI)
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