Chem
J-GLOBAL ID:200907017035323007   Nikkaji number:J1.489.659G

XV-066

シクロ[Gly-Asp-[3-(アミノ*メチル)-5-[6-[2-[2-[2-(ソジオオキシスルホニル)ベンジリデン]ヒドラジノ]-5-ピリジルカルボニルアミノ]ヘキサノイルアミノ]ベンゾイル]-Val-Nα-メチル-Arg-]
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: C45H58N13NaO12S
Molecular formula furigana: C45-H58-N13-NA-O12-S
Molecular weight: 1028.089
InChI: InChI=1S/C45H59N13O12S.Na/c1-26(2)39-44(67)58(3)33(11-9-17-49-45(46)47)43(66)52-25-37(60)55-32(21-38(61)62)42(65)51-22-27-18-30(41(64)56-39)20-31(19-27)54-36(59)13-5-4-8-16-48-40(63)29-14-15-35(50-23-29)57-53-24-28-10-6-7-12-34(28)71(68,69)70;/h6-7,10,12,14-15,18-20,23-24,26,32-33,39H,4-5,8-9,11,13,16-17,21-22,25H2,1-3H3,(H,48,63)(H,50,57)(H,51,65)(H,52,66)(H,54,59)(H,55,60)(H,56,64)(H,61,62)(H4,46,47,49)(H,68,69,70);/q;+1/p-1
InChI key: KYKDTBHERWWDDZ-UHFFFAOYSA-M
SMILES: CC(C)C1NC(=O)c2cc(CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)N(C)C1=O)cc(NC(=O)CCCCCNC(=O)c1ccc(NN=Cc3ccccc3S(=O)(=O)O[Na])nc1)c2
Systematic name  (3):
  • シクロ[Gly-Asp-[3-(アミノ*メチル)-5-[6-[2-[2-[2-(ソジオオキシスルホニル)ベンジリデン]ヒドラジノ]-5-ピリジルカルボニルアミノ]ヘキサノイルアミノ]ベンゾイル]-Val-Nα-メチル-Arg-]
  • 2-[(5S,11S,14S)-11-(3-カルバムイミドアミドプロピル)-12-メチル-4,7,10,13,16-ペンタオキソ-14-(プロパン-2-イル)-19-[6-({6-[2-({2-[(ソジオオキシ)スルホニル]フェニル}メチリデン)ヒドラジン-1-イル]ピリジン-3-イル}ホルムアミド)ヘキサンアミド]-3,6,9,12,15-ペンタアザビシクロ[15.3.1]ヘンイコサ-1(20),17(21),18-トリエン-5-イル]酢酸
  • 2-[(5S,11S,14S)-11-(3-carbamimidamidopropyl)-12-methyl-4,7,10,13,16-pentaoxo-14-(propan-2-yl)-19-[6-({6-[2-({2-[(sodiooxy)sulfonyl]phenyl}methylidene)hydrazin-1-yl]pyridin-3-yl}formamido)hexanamido]-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-5-yl]acetic acid
Other name (2):
  • Cyclo[Gly-Asp-[3-(amino*methyl)-5-[6-[2-[2-[2-(sodiooxysulfonyl)benzylidene]hydrazino]-5-pyridylcarbonylamino]hexanoylamino]benzoyl]-Val-Nα-methyl-Arg-]
  • XV-066
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