Chem
J-GLOBAL ID：200907020880665635
Nikkaji number：J1.547.257J
L-Arg-L-Arg-3-(2-Naphthyl)-L-Ala-L-Cys-L-Tyr-L-Arg-L-Lys-D-Lys-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys-L-Arg-NH2
Arg-Arg-βNal-Cys-Tyr-Arg-Lys-D-Lys-Pro-Tyr-Arg-Cit-Cys-Arg-NH2
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
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
Molecular formula： C90H144N34O17S2
Molecular formula furigana： C90-H144-N34-O17-S2
Molecular weight： 2038.480
InChI：
InChI=1S/C90H144N34O17S2/c91-35-5-3-17-59(114-73(129)61(21-10-40-109-88(101)102)116-78(134)65(45-50-26-31-55(125)32-27-50)120-82(138)69(49-143)123-80(136)67(47-52-25-30-53-14-1-2-15-54(53)44-52)119-76(132)60(20-9-39-108-87(99)100)113-72(128)57(93)16-7-37-106-85(95)96)75(131)118-64(18-4-6-36-92)84(140)124-43-13-24-70(124)83(139)121-66(46-51-28-33-56(126)34-29-51)79(135)117-62(22-11-41-110-89(103)104)74(130)115-63(23-12-42-111-90(105)141)77(133)122-68(48-142)81(137)112-58(71(94)127)19-8-38-107-86(97)98/h1-2,14-15,25-34,44,57-70,125-126,142-143H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,127)(H,112,137)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,132)(H,120,138)(H,121,139)(H,122,133)(H,123,136)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
InChI key：
GKQHXAJNARHEPO-OIHVMPBRSA-N
SMILES：
NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
Systematic name (4)：
- L-Arg-L-Arg-3-(2-ナフチル)-L-Ala-L-Cys-L-Tyr-L-Arg-L-Lys-D-Lys-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys-L-Arg-NH2
- Arg-Arg-βNal-Cys-Tyr-Arg-Lys-D-Lys-Pro-Tyr-Arg-Cit-Cys-Arg-NH2
- (2S)-6-アミノ-N-[(2R)-6-アミノ-1-[(2S)-2-{[(1S)-1-{[(1S)-4-カルバムイミドアミド-1-{[(1S)-1-{[(1R)-1-{[(1S)-4-カルバムイミドアミド-1-カルバモイルブチル]カルバモイル}-2-スルファニルエチル]カルバモイル}-4-(カルバモイルアミノ)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}ピロリジン-1-イル]-1-オキソヘキサン-2-イル]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-アミノ-5-カルバムイミドアミドペンタンアミド]-5-カルバムイミドアミドペンタンアミド]-3-(ナフタレン-2-イル)プロパンアミド]-3-スルファニルプロパンアミド]-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]ヘキサンアミド
- (2S)-6-amino-N-[(2R)-6-amino-1-[(2S)-2-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-(carbamoylamino)butyl]carbamoyl}butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(naphthalen-2-yl)propanamido]-3-sulfanylpropanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]hexanamide
- L-Arg-L-Arg-3-(2-Naphthyl)-L-Ala-L-Cys-L-Tyr-L-Arg-L-Lys-D-Lys-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys-L-Arg-NH2
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