Neurotensin(1-11)(1+)

Structural Information

Molecular Formula

C₆₆H₉₉N₁₉O₁₈

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@@H]5CCC(=O)N5

InChI

InChI=1S/C66H99N19O18/c1-35(2)31-45(80-55(93)41-22-24-52(89)75-41)57(95)81-46(32-36-14-18-38(86)19-15-36)58(96)76-42(23-25-53(90)91)56(94)82-47(34-51(68)88)59(97)79-43(9-3-4-26-67)62(100)84-29-7-12-49(84)60(98)77-40(10-5-27-73-65(69)70)54(92)78-44(11-6-28-74-66(71)72)63(101)85-30-8-13-50(85)61(99)83-48(64(102)103)33-37-16-20-39(87)21-17-37/h14-21,35,40-50,86-87H,3-13,22-34,67H2,1-2H3,(H2,68,88)(H,75,89)(H,76,96)(H,77,98)(H,78,92)(H,79,97)(H,80,93)(H,81,95)(H,82,94)(H,83,99)(H,90,91)(H,102,103)(H4,69,70,73)(H4,71,72,74)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

InChIKey

CUQGKXAMPVUPEU-TZIGXLGFSA-N

Compound name

(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 163358914