[(4R,7S,10R,13S,19S,22R,25S,28R,31R,34R)-34-[(N-Acetyl-L-isoleucyl)amino]-4-{[(2R,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]carbamoyl}-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol- 4-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-31-isopropyl-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-22-yl]acetic acid

More details:

• Systematic name

  [(4R,7S,10R,13S,19S,22R,25S,28R,31R,34R)-34-[(N-Acetyl-L-isoleucyl)amino]-4-{[(2R,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]carbamoyl}-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol- 4-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-31-isopropyl-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-22-yl]acetic acid

• SMILES

  CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C(C)C)Cc2c[nH]c3c2cccc3)CCC(=O)N)CC(=O)O)Cc4c[nH]c5c4cccc5)C)Cc6c[nH]cn6)CCCN=C(N)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N)NC(=O)C

• Std. InChi

  InChI=1S/C71H100N22O18S2/c1-8-34(4)57(83-37(7)95)70(111)91-52-31-113-112-30-51(68(109)93-58(36(6)94)59(73)100)90-62(103)45(18-13-21-77-71(74)75)84-65(106)49(24-40-28-76-32-81-40)86-60(101)35(5)82-54(97)29-80-61(102)47(22-38-26-78-43-16-11-9-14-41(38)43)87-66(107)50(25-55(98)99)88-63(104)46(19-20-53(72)96)85-64(105)48(89-69(110)56(33(2)3)92-67(52)108)23-39-27-79-44-17-12-10-15-42(39)44/h9-12,14-17,26-28,32-36,45-52,56-58,78-79,94H,8,13,18-25,29-31H2,1-7H3,(H2,72,96)(H2,73,100)(H,76,81)(H,80,102)(H,82,97)(H,83,95)(H,84,106)(H,85,105)(H,86,101)(H,87,107)(H,88,104)(H,89,110)(H,90,103)(H,91,111)(H,92,108)(H,93,109)(H,98,99)(H4,74,75,77)/t34-,35-,36+,45-,46-,47-,48+,49+,50+,51-,52-,56+,57-,58+/m0/s1

• Std. InChIKey

  FITMHWMLDHYKDY-ANRBSSGTSA-N

• Cite this record

  CSID:24625140, http://www.chemspider.com/Chemical-Structure.24625140.html (accessed 05:36, Apr 26, 2024)