Chem
J-GLOBAL ID：200907070458307219   Nikkaji number：J1.982.131E

TF-14013

4F-ベンゾイル-TE-14011
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： C96H139FN32O21S2
Molecular formula furigana： C96-H139-F-N32-O21-S2
Molecular weight： 2160.490
InChI： InChI=1S/C96H139FN32O21S2/c97-58-30-28-56(29-31-58)77(135)117-63(16-6-40-111-92(102)103)78(136)119-66(18-8-42-113-94(106)107)82(140)124-71(49-54-22-27-55-12-1-2-13-57(55)46-54)86(144)128-73-51-152-151-50-72(87(145)116-61(76(99)134)15-5-39-110-91(100)101)127-83(141)67(20-10-44-115-96(109)150)120-80(138)64(17-7-41-112-93(104)105)122-85(143)70(48-53-25-34-60(131)35-26-53)126-89(147)74-21-11-45-129(74)90(148)68(36-37-75(132)133)123-81(139)62(14-3-4-38-98)118-79(137)65(19-9-43-114-95(108)149)121-84(142)69(125-88(73)146)47-52-23-32-59(130)33-24-52/h1-2,12-13,22-35,46,61-74,130-131H,3-11,14-21,36-45,47-51,98H2,(H2,99,134)(H,116,145)(H,117,135)(H,118,137)(H,119,136)(H,120,138)(H,121,142)(H,122,143)(H,123,139)(H,124,140)(H,125,146)(H,126,147)(H,127,141)(H,128,144)(H,132,133)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H3,108,114,149)(H3,109,115,150)/t61-,62-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-/m0/s1
InChI key： UEMPSGBZEAOQEV-OHRJVICWSA-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](CCCNC(=N)N)NC(=O)c1ccc(F)cc1
Systematic name  (5)：
  • Nα-(4-フルオロベンゾイル)-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
  • N2-(4-フルオロベンゾイル)-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
  • Nα-(4-フルオロベンゾイル)-L-Arg-L-Arg-3-(2-ナフチル)-L-Ala-L-Cys(1)-L-Tyr-L-Cit-L-Lys-D-Glu-L-Pro-L-Tyr-L-Arg-L-Cit-L-Cys(1)-Arg-NH2
  • 3-[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-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}-17-[(2S)-2-[(2S)-5-カルバムイミドアミド-2-[(2S)-5-カルバムイミドアミド-2-[(4-フルオロフェニル)ホルムアミド]ペンタンアミド]ペンタンアミド]-3-(ナフタレン-2-イル)プロパンアミド]-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)-26-(4-aminobutyl)-12-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-17-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(4-fluorophenyl)formamido]pentanamido]pentanamido]-3-(naphthalen-2-yl)propanamido]-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 (6)：
  • Nα-(4-Fluorobenzoyl)-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
  • TF-14013
  • N2-(4-Fluorobenzoyl)-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
  • 4F-ベンゾイル-TE-14011
  • 4F-Benzoyl-TE-14011
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