Nh2-lcycrrrfcvcvgr-nh2

Structural Information

Molecular Formula

C₇₂H₁₁₇N₂₇O₁₅S₄

SMILES

CC(C)C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC1=O)CC4=CC=C(C=C4)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N

InChI

InChI=1S/C72H117N27O15S4/c1-36(2)28-42(73)57(103)94-49-32-115-118-35-52(66(112)98-54(37(3)4)67(113)87-31-53(101)88-43(56(74)102)16-10-24-83-69(75)76)97-68(114)55(38(5)6)99-65(111)51-34-117-116-33-50(95-62(108)48(93-64(49)110)30-40-20-22-41(100)23-21-40)63(109)91-45(18-12-26-85-71(79)80)59(105)89-44(17-11-25-84-70(77)78)58(104)90-46(19-13-27-86-72(81)82)60(106)92-47(61(107)96-51)29-39-14-8-7-9-15-39/h7-9,14-15,20-23,36-38,42-52,54-55,100H,10-13,16-19,24-35,73H2,1-6H3,(H2,74,102)(H,87,113)(H,88,101)(H,89,105)(H,90,104)(H,91,109)(H,92,106)(H,93,110)(H,94,103)(H,95,108)(H,96,107)(H,97,114)(H,98,112)(H,99,111)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,54-,55-/m0/s1

InChIKey

HAJJWTYJLQPEKI-BEYCQJGTSA-N

Compound name

(1R,4S,7R,12R,15S,18R,21S,24S,27S,30S)-N-[(2S)-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-7-[[(2S)-2-amino-4-methylpentanoyl]amino]-21-benzyl-24,27,30-tris(3-carbamimidamidopropyl)-4-[(4-hydroxyphenyl)methyl]-3,6,14,17,20,23,26,29,32-nonaoxo-15-propan-2-yl-9,10,34,35-tetrathia-2,5,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-12-carboxamide

Related CIDs

• CID 16130837