N-Lys-b-Ala-(9S-(9a,10b,12a))-(2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-10-yl)methyl ester dihydrochloride
基本情報
- CAS
183488-70-2- 標準SMILES
CO[C@]1(COC(=O)CCNC(=O)[C@@H](N)CCCCN)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cl.Cl- InChIKey
PBEVPBFDKPJIOM-HQKLUXGTSA-N- 分子式
- C36H42Cl2N6O6
- 平均分子量
- 725.7 g/mol
- 単同位体質量
- 724.2542885
名称と識別子
- 優先名称
- N-Lys-b-Ala-(9S-(9a,10b,12a))-(2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-10-yl)methyl ester dihydrochloride
- IUPAC
- [(15S,16S,18R)-16-methoxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;dihydrochloride
名称と別名
CEP-2563KT-8391VU9805I777[(15S,16S,18R)-16-Methoxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 3-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;dihydrochloridecep-2563 dihydrochlorideN-Lys-b-Ala-(9S-(9a,10b,12a))-(2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-10-yl)methyl ester dihydrochlorideCHEMBL6067987SCHEMBL29354444UNII-VU9805I777GLXC-05746CS-0081643.BETA.-ALANINE, N-L-LYSYL-, (2,3,9,10,11,12-HEXAHYDRO-10-METHOXY-9-METHYL-1-OXO-9,12-EPOXY-1H-DIINDOLO(1,2,3-FG:3',2',1'-KL)PYRROLO(3,4-I)(1,6)BENZODIAZOCIN-10-YL)METHYL ESTER, DIHYDROCHLORIDE, (9S-(9.ALPHA.,10.BETA.,12.ALPHA.))-
名称をさらに表示
beta-Alanine, N-L-lysyl-, (2,3,9,10,11,12-hexahydro-10-methoxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocin-10-yl)methyl ester, dihydrochloride, (9S-(9alpha,10beta,12alpha))-
物性
構造計算による物性
- 極性表面積
- 165 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 8
- 回転可能結合数
- 12
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,270
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