Chemical Identifiers |
- Formula
- C71H99N21O19S2
- IUPAC Name
(2S,3S)-2-[[(4R,7S,10R,13S,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
- Canonical 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)CC2=CNC3=CC=CC=C32)CCC(=O)N)CC(=O)O)CC4=CNC5=CC=CC=C54)C)CC6=CN=CN6)CCCNC(=N)N)C(=O)N[C@@H]([C@H](C)O)C(=O)O)NC(=O)C
- InChI
-
InChI=1S/C71H99N21O19S2/c1-8-34(4)57(82-37(7)94)69(109)90-52-31-113-112-30-51(67(107)92-58(36(6)93)70(110)111)89-61(101)45(18-13-21-76-71(73)74)83-64(104)49(24-40-28-75-32-80-40)85-59(99)35(5)81-54(96)29-79-60(100)47(22-38-26-77-43-16-11-9-14-41(38)43)86-65(105)50(25-55(97)98)87-62(102)46(19-20-53(72)95)84-63(103)48(88-68(108)56(33(2)3)91-66(52)106)23-39-27-78-44-17-12-10-15-42(39)44/h9-12,14-17,26-28,32-36,45-52,56-58,77-78,93H,8,13,18-25,29-31H2,1-7H3,(H2,72,95)(H,75,80)(H,79,100)(H,81,96)(H,82,94)(H,83,104)(H,84,103)(H,85,99)(H,86,105)(H,87,102)(H,88,108)(H,89,101)(H,90,109)(H,91,106)(H,92,107)(H,97,98)(H,110,111)(H4,73,74,76)/t34-,35-,36-,45-,46-,47-,48+,49+,50+,51-,52-,56-,57-,58-/m0/s1
- InChIKey
-
XVHYFABBPDIZAN-AHNXIUSDSA-N
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