Chemical Identifiers |
- Formula
- C72H101N21O19S2
- IUPAC Name
(2S,3R)-2-[[(4S,7R,10S,19S,22R,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-13-ethyl-10-(1H-imidazol-5-ylmethyl)-19,28-bis(1H-indol-3-ylmethyl)-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
-
CCC1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC2=CNC3=CC=CC=C32)CC(=O)O)CCC(=O)N)CC4=CNC5=CC=CC=C54)C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)CCCNC(=N)N)CC6=CN=CN6
- InChI
-
InChI=1S/C72H101N21O19S2/c1-8-35(5)58(82-37(7)95)70(110)91-53-32-114-113-31-52(68(108)93-59(36(6)94)71(111)112)90-62(102)46(19-14-22-77-72(74)75)84-65(105)50(25-40-29-76-33-81-40)87-61(101)43(9-2)83-55(97)30-80-60(100)48(23-38-27-78-44-17-12-10-15-41(38)44)86-66(106)51(26-56(98)99)88-63(103)47(20-21-54(73)96)85-64(104)49(89-69(109)57(34(3)4)92-67(53)107)24-39-28-79-45-18-13-11-16-42(39)45/h10-13,15-18,27-29,33-36,43,46-53,57-59,78-79,94H,8-9,14,19-26,30-32H2,1-7H3,(H2,73,96)(H,76,81)(H,80,100)(H,82,95)(H,83,97)(H,84,105)(H,85,104)(H,86,106)(H,87,101)(H,88,103)(H,89,109)(H,90,102)(H,91,110)(H,92,107)(H,93,108)(H,98,99)(H,111,112)(H4,74,75,77)/t35-,36+,43?,46+,47-,48-,49+,50-,51+,52+,53-,57-,58-,59-/m0/s1
- InChIKey
-
IRAHVUBILQLJJK-POSIHDSISA-N
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