(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico sane-23-carboxylic acid（CAS番号：189691-06-3）

(3S,6S,9R,12S,15S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico sane-23-carboxylic acid

基本情報

編集器で閲覧

CAS番号

189691-06-3

分子式

C50H68N14O10

分子量

1025.18 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

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

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C

InChI

InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1

InChIKey

FFHBJDQSGDNCIV-MFVUMRCOSA-N

LogP

-0.4393300000000005

トポロジカル極性表面積

376.46999999999997 Å²

水素結合ドナー/アクセプター

15 / 24

複雑度

1950

同義語と引用データ

英語

BDBM50389769
PT141
Bremelanotida
PT-141
Vyleesi (TN)
BREMELANOTIDE [WHO-DD]
N-Acetyl-L-2-aminohexanoyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-L-lysine-(2->7)-lactam
UNII-6Y24O4F92S
(3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid
Bremelanotide [USAN:INN]
6Y24O4F92S
L-Lysine, N-acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, (2->7)-lactam
189691-06-3
AKOS005145807
Bremelanotide (USAN/INN)
Bremelanotide
Bremelanotidum
BREMELANOTIDE [MI]
DTXCID701323799
CHEBI:177849
(1Z,3S,4Z,6S,7Z,9R,10E,12S,13Z,15S,17E,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexahydroxy-15-(((S,Z)-1-hydroxy-2-(((Z)-1-hydroxyethylidene)amino)hexylidene)amino)-1,4,7,10,13,18-hexaazacyclotricosa-1,4,7,10,13,17-hexaene-23-carboxylic acid
N-ACETYL-L-2-AMINOHEXANOYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-L-LYSINE-(2->7)-LACTAM
DTXSID40893711
L-LYSINE, N-ACETYL-L-NORLEUCYL-L-.ALPHA.-ASPARTYL-L-HISTIDYL-D-PHENYLALANYL-L-ARGINYL-L-TRYPTOPHYL-, (2->7)-LACTAM
BREMELANOTIDE [USAN]
DB11653
189691-06-3 (free base)
Q-200747
HS-2024
PT-141 (Bremelanotide)
SCHEMBL13574795