Chem
J-GLOBAL ID：200907075353970658
Nikkaji number：J1.547.260J
L-Cit-L-Arg-3-(2-Naphthyl)-L-Ala-L-Cys-L-Tyr-L-Cit-L-Lys-D-Lys-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys-L-Arg-NH2
Cit-Arg-βNal-Cys-Tyr-Cit-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： C90H142N32O19S2
Molecular formula furigana： C90-H142-N32-O19-S2
Molecular weight： 2040.450
InChI：
InChI=1S/C90H142N32O19S2/c91-35-5-3-17-59(112-73(127)62(22-11-41-108-89(102)140)114-78(132)65(45-50-26-31-55(123)32-27-50)118-82(136)69(49-143)121-80(134)67(47-52-25-30-53-14-1-2-15-54(53)44-52)117-76(130)60(20-9-38-105-86(97)98)111-72(126)57(93)16-7-40-107-88(101)139)75(129)116-64(18-4-6-36-92)84(138)122-43-13-24-70(122)83(137)119-66(46-51-28-33-56(124)34-29-51)79(133)115-61(21-10-39-106-87(99)100)74(128)113-63(23-12-42-109-90(103)141)77(131)120-68(48-142)81(135)110-58(71(94)125)19-8-37-104-85(95)96/h1-2,14-15,25-34,44,57-70,123-124,142-143H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,125)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,134)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,139)(H3,102,108,140)(H3,103,109,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
InChI key：
ZPUQZDHOKNLIDQ-OIHVMPBRSA-N
SMILES：
NCCCC[C@H](NC(=O)[C@H](CCCNC(=O)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(=O)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-Cit-L-Arg-3-(2-ナフチル)-L-Ala-L-Cys-L-Tyr-L-Cit-L-Lys-D-Lys-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys-L-Arg-NH2
- Cit-Arg-βNal-Cys-Tyr-Cit-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-(カルバモイルアミノ)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-(カルバモイルアミノ)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-(carbamoylamino)pentanamido]-5-carbamimidamidopentanamido]-3-(naphthalen-2-yl)propanamido]-3-sulfanylpropanamido]-3-(4-hydroxyphenyl)propanamido]-5-(carbamoylamino)pentanamido]hexanamide
- L-Cit-L-Arg-3-(2-Naphthyl)-L-Ala-L-Cys-L-Tyr-L-Cit-L-Lys-D-Lys-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys-L-Arg-NH2
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