Chem
J-GLOBAL ID：200907080279982413   Nikkaji number：J1.982.125K

TE-14011

L-Arg-L-Arg-L-βNal-L-Cys(1)-L-Tyr-L-Cit-L-Lys-D-Glu-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys(1)-L-Arg-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： C89H136N32O20S2
Molecular formula furigana： C89-H136-N32-O20-S2
Molecular weight： 2038.390
InChI： InChI=1S/C89H136N32O20S2/c90-34-4-3-15-57-74(130)115-62(32-33-69(124)125)83(139)121-41-11-21-68(121)82(138)118-64(44-49-25-30-54(123)31-26-49)78(134)114-59(18-8-38-106-87(99)100)73(129)112-61(20-10-40-108-89(102)141)76(132)119-66(80(136)109-56(70(92)126)16-6-36-104-85(95)96)46-142-143-47-67(81(137)117-63(43-48-23-28-53(122)29-24-48)77(133)113-60(72(128)111-57)19-9-39-107-88(101)140)120-79(135)65(45-50-22-27-51-12-1-2-13-52(51)42-50)116-75(131)58(17-7-37-105-86(97)98)110-71(127)55(91)14-5-35-103-84(93)94/h1-2,12-13,22-31,42,55-68,122-123H,3-11,14-21,32-41,43-47,90-91H2,(H2,92,126)(H,109,136)(H,110,127)(H,111,128)(H,112,129)(H,113,133)(H,114,134)(H,115,130)(H,116,131)(H,117,137)(H,118,138)(H,119,132)(H,120,135)(H,124,125)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,140)(H3,102,108,141)/t55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1
InChI key： BFMIOKUANMOYQQ-SCJXVKRDSA-N
SMILES： NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
Systematic name  (3)：
  • L-Arg-L-Arg-L-βNal-L-Cys(1)-L-Tyr-L-Cit-L-Lys-D-Glu-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys(1)-L-Arg-NH2
  • 3-[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-17-[(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]-26-(4-アミノブチル)-12-{[(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}-6-(3-カルバムイミドアミドプロピル)-9,23-ビス[3-(カルバモイルアミノ)プロピル]-3,20-ビス[(4-ヒドロキシフェニル)メチル]-1,4,7,10,18,21,24,27,30-ノナオキソ-ドトリアコンタヒドロピロロ[2,1-p]1,2-ジチア-5,8,11,14,17,20,23,26,29-ノナアザシクロドトリアコンタン-29-イル]プロパン酸
  • 3-[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-17-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(naphthalen-2-yl)propanamido]-26-(4-aminobutyl)-12-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-6-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-dotriacontahydropyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-29-yl]propanoic acid
Other name (2)：
  • TE-14011
  • TF-14012
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