Pentatreotide

Structural Information

Molecular Formula

C₆₃H₈₅N₁₃O₂₀S₂

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(C(C)O)C(=O)O)O

InChI

InChI=1S/C63H85N13O20S2/c1-36(77)54-62(94)71-48(61(93)73-55(37(2)78)63(95)96)35-98-97-34-47(70-57(89)44(25-38-13-5-3-6-14-38)66-49(79)29-75(31-51(82)83)23-21-74(30-50(80)81)22-24-76(32-52(84)85)33-53(86)87)60(92)68-45(26-39-15-7-4-8-16-39)58(90)69-46(27-40-28-65-42-18-10-9-17-41(40)42)59(91)67-43(56(88)72-54)19-11-12-20-64/h3-10,13-18,28,36-37,43-48,54-55,65,77-78H,11-12,19-27,29-35,64H2,1-2H3,(H,66,79)(H,67,91)(H,68,92)(H,69,90)(H,70,89)(H,71,94)(H,72,88)(H,73,93)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,95,96)

InChIKey

DSCDMAQBPMKHAS-UHFFFAOYSA-N

Compound name

2-[[10-(4-aminobutyl)-16-benzyl-19-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

Related CIDs

• CID 16130956