N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N~5~-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide trifluoroacetate (1:1)（CAS番号：130289-71-3）

N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N~5~-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide trifluoroacetate (1:1)

基本情報

編集器で閲覧

CAS番号

130289-71-3

分子式

C72H93ClF3N17O16

分子量

1545.09 g/mol

化学分類

基礎化学原料有機化学品カルボン酸類

基礎化学原料有機化学品アミン類

基礎化学原料有機化学品複素環化合物

医薬化学品医薬中間体複素環中間体

精密化学品染料および顔料有機染料

精密化学品界面活性剤アニオン性界面活性剤

精密化学品特殊化学品紫外線安定剤

農業化学品農薬除草剤

実験室化学品研究用化学品生化学試薬

基本的な物理特性

SMILES

編集器で閲覧

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C70H92ClN17O14.C2HF3O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;3-2(4,5)1(6)7/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);(H,6,7)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1

InChIKey

QJPSZAPHZMUGOX-ANRVCLKPSA-N

LogP

0.1271699999999762

トポロジカル極性表面積

532.9699999999998 Å²

水素結合ドナー/アクセプター

21 / 33

複雑度

2920

同義語と引用データ

英語

QJPSZAPHZMUGOX-ANRVCLKPSA-N
130289-71-3
SB-75
Cetrorelix trifluoroacetate
SCHEMBL7951944
Cetrorelix 2,2,2-trifluoroacetate
AMY33411
D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-, mono(trifluoroacetate) (salt)
D-ALANINAMIDE, N-ACETYL-3-(2-NAPHTHALENYL)-D-ALANYL-4-CHLORO-D-PHENYLALANYL-3-(3-PYRIDINYL)-D-ALANYL-L-SERYL-L-TYROSYL-N5-(AMINOCARBONYL)-D-ORNITHYL-L-LEUCYL-L-ARGINYL-L-PROLYL-, 2,2,2-TRIFLUOROACETATE (1:1)
Cetrorelix2,2,2-trifluoroacetate
D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-, mono(trifluoroacetate) (salt)
Q27254019
DTXSID80156438
UNII-26089221C6
26089221C6
N-Acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide mono(trifluoroacetate)