Chemical Identifiers |
- Formula
- C64H81N19O13S2
- IUPAC Name
3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-10-(3-carbamimidamidopropyl)-4-carbamoyl-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
- Canonical SMILES
-
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)CCCNC(=N)N)CC6=CNC7=CC=CC=C76)C(=O)N
- InChI
-
InChI=1S/C64H81N19O13S2/c1-34(84)75-47(25-35-15-18-41(85)19-16-35)58(92)76-45(13-7-23-72-64(68)69)56(90)83-52-32-98-97-31-51(54(65)88)82-60(94)49(27-39-29-73-43-11-5-4-10-42(39)43)80-55(89)44(12-6-22-71-63(66)67)77-59(93)48(26-36-14-17-37-8-2-3-9-38(37)24-36)79-61(95)50(28-40-30-70-33-74-40)81-57(91)46(78-62(52)96)20-21-53(86)87/h2-5,8-11,14-19,24,29-30,33,44-52,73,85H,6-7,12-13,20-23,25-28,31-32H2,1H3,(H2,65,88)(H,70,74)(H,75,84)(H,76,92)(H,77,93)(H,78,96)(H,79,95)(H,80,89)(H,81,91)(H,82,94)(H,83,90)(H,86,87)(H4,66,67,71)(H4,68,69,72)/t44-,45-,46+,47-,48-,49+,50-,51+,52+/m0/s1
- InChIKey
-
LZYYGZAXFMYSBE-UHFDWKIASA-N
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