N²-[6-({2-[(5-Isoquinolinylsulfonyl)amino]ethyl}amino)hexanoyl]-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-N⁵-[N-(N²-{2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-carboxybenzoyl}-D-lysyl) carbamimidoyl]-D-ornithinamide (name for given tautomer)

More details:

• Systematic name

  N~2~-[6-({2-[(5-Isoquinolinylsulfonyl)amino]ethyl}amino)hexanoyl]-D-arginyl-D-arginyl-D-arginyl-D-arginyl-D-arginyl-N~5~-[N-(N~2~-{2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-carboxybenzoyl}-D-lysyl) carbamimidoyl]-D-ornithinamide (name for given tautomer)

• SMILES

  CN(C)c1ccc2c(c1)OC3=CC(C=CC3=C2c4ccc(cc4C(=O)N[C@H](CCCCN)C(=O)NC(=N)NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNCCNS(=O)(=O)c5cccc6c5ccnc6)C(=O)O)N(C)C

• Std. InChi

  InChI=1S/C84H130N32O14S/c1-115(2)51-28-31-55-65(46-51)130-66-47-52(116(3)4)29-32-56(66)69(55)54-30-27-49(78(126)127)45-57(54)71(119)109-60(18-7-8-34-85)77(125)114-84(97)105-41-11-19-58(70(86)118)108-73(121)61(21-13-37-101-80(89)90)111-75(123)63(23-15-39-103-82(93)94)113-76(124)64(24-16-40-104-83(95)96)112-74(122)62(22-14-38-102-81(91)92)110-72(120)59(20-12-36-100-79(87)88)107-68(117)26-6-5-9-35-98-43-44-106-131(128,129)67-25-10-17-50-48-99-42-33-53(50)67/h10,17,25,27-33,42,45-48,51,58-64,98,106H,5-9,11-16,18-24,26,34-41,43-44,85H2,1-4H3,(H2,86,118)(H,107,117)(H,108,121)(H,109,119)(H,110,120)(H,111,123)(H,112,122)(H,113,124)(H,126,127)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H3,97,105,114,125)/t51?,58-,59-,60-,61-,62-,63-,64-/m1/s1

• Std. InChIKey

  UIWMVSPVUCYEJT-BCUHWZKVSA-N

• Cite this record

  CSID:28532328, http://www.chemspider.com/Chemical-Structure.28532328.html (accessed 12:13, Apr 19, 2024)