Chem
J-GLOBAL ID:200907032203369912   Nikkaji number:J709.597J

Ile-Glu(1)-Pro-A2pr(2)-Tyr-Arg-Leu-Arg-Tyr-NH2=Ile-Glu(2)-Pro-A2pr(1)-Tyr-Arg-Leu-Arg-Tyr-NH2

Ile-Glu(1)-Pro-A2pr(2)-Tyr-Arg-Leu-Arg-Tyr-NH2=Ile-Glu(2)-Pro-A2pr(1)-Tyr-Arg-Leu-Arg-Tyr-NH2
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: C110H170N34O24
Molecular formula furigana: C110-H170-N34-O24
Molecular weight: 2352.784
InChI: InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1
InChI key: RJRBRCCJETZJLT-FDYNHNOGSA-N
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N
Systematic name  (3):
  • Ile-Glu(1)-Pro-A2pr(2)-Tyr-Arg-Leu-Arg-Tyr-NH2=Ile-Glu(2)-Pro-A2pr(1)-Tyr-Arg-Leu-Arg-Tyr-NH2
  • (2S)-2-[(2S)-2-[(2S)-2-{[(3S,9S,12S,18S,24S,27S)-3,18-ビス[(2S,3S)-2-アミノ-3-メチルペンタンアミド]-24-{[(1S)-1-{[(1S)-4-カルバムイミドアミド-1-{[(1S)-1-{[(1S)-4-カルバムイミドアミド-1-{[(1S)-1-カルバモイル-2-(4-ヒドロキシフェニル)エチル]カルバモイル}ブチル]カルバモイル}-3-メチルブチル]カルバモイル}ブチル]カルバモイル}-2-(4-ヒドロキシフェニル)エチル]カルバモイル}-2,6,11,17,21,26-ヘキサオキソ-1,7,10,16,22,25-ヘキサアザトリシクロ[25.3.0.012,16]トリアコンタン-9-イル]ホルムアミド}-3-(4-ヒドロキシフェニル)プロパンアミド]-5-カルバムイミドアミドペンタンアミド]-N-[(1S)-4-カルバムイミドアミド-1-{[(1S)-1-カルバモイル-2-(4-ヒドロキシフェニル)エチル]カルバモイル}ブチル]-4-メチルペンタンアミド
  • (2S)-2-[(2S)-2-[(2S)-2-{[(3S,9S,12S,18S,24S,27S)-3,18-bis[(2S,3S)-2-amino-3-methylpentanamido]-24-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2,6,11,17,21,26-hexaoxo-1,7,10,16,22,25-hexaazatricyclo[25.3.0.012,16]triacontan-9-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-methylpentanamide
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