Chem
J-GLOBAL ID：200907081236540294   Nikkaji number：J360.171D

A-68828

A-68828
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C68H116N26O15S2
Molecular formula furigana： C68-H116-N26-O15-S2
Molecular weight： 1601.960
InChI： InChI=1S/C68H116N26O15S2/c1-5-36(3)52-63(108)89-45(30-39-19-11-8-12-20-39)60(105)86-42(23-15-27-81-67(75)76)57(102)91-47(54(70)99)34-110-111-35-48(92-55(100)40(69)21-13-25-79-65(71)72)62(107)88-44(29-38-17-9-7-10-18-38)56(101)84-32-49(95)83-33-50(96)85-41(22-14-26-80-66(73)74)58(103)93-53(37(4)6-2)64(109)90-46(31-51(97)98)61(106)87-43(59(104)94-52)24-16-28-82-68(77)78/h8,11-12,19-20,36-38,40-48,52-53H,5-7,9-10,13-18,21-35,69H2,1-4H3,(H2,70,99)(H,83,95)(H,84,101)(H,85,96)(H,86,105)(H,87,106)(H,88,107)(H,89,108)(H,90,109)(H,91,102)(H,92,100)(H,93,103)(H,94,104)(H,97,98)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t36-,37-,40-,41-,42?,43-,44?,45-,46?,47-,48-,52?,53-/m0/s1
InChI key： LJOBUKKPFAJOFG-KHZXGRQBSA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC2CCCCC2)NC(=O)[C@H](CSSC[C@H](NC(=O)C(CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC(=O)O)NC1=O)[C@@H](C)CC)C(=O)N)NC(=O)[C@@H](N)CCCNC(=N)N
Systematic name  (3)：
  • L-Arg-L-Cys(1)-3-シクロヘキシル-L-Ala-Gly-Gly-L-Arg-L-Ile-L-Asp-L-Arg-L-Ile-L-Phe-L-Arg-L-Cys(1)-NH2
  • 2-[(4R,7S,10S,13S,16S,19S,22S,25S,34S,37R)-37-[(2S)-2-アミノ-5-カルバムイミドアミドペンタンアミド]-10-ベンジル-13,22-ビス[(2S)-ブタン-2-イル]-7,16,25-トリス(3-カルバムイミドアミドプロピル)-4-カルバモイル-34-(シクロヘキシルメチル)-6,9,12,15,18,21,24,27,30,33,36-ウンデカオキソ-1,2-ジチア-5,8,11,14,17,20,23,26,29,32,35-ウンデカアザシクロオクタトリアコンタン-19-イル]酢酸
  • 2-[(4R,7S,10S,13S,16S,19S,22S,25S,34S,37R)-37-[(2S)-2-amino-5-carbamimidamidopentanamido]-10-benzyl-13,22-bis[(2S)-butan-2-yl]-7,16,25-tris(3-carbamimidamidopropyl)-4-carbamoyl-34-(cyclohexylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-19-yl]acetic acid
Other name (2)：
  • A-68828
  • L-Arg-L-Cys(1)-3-Cyclohexyl-L-Ala-Gly-Gly-L-Arg-L-Ile-L-Asp-L-Arg-L-Ile-L-Phe-L-Arg-L-Cys(1)-NH2
CAS registry number： 132309-52-5
Thsaurus map：
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