Kkgacespewrwlcaa

Structural Information

Molecular Formula

C₈₁H₁₂₃N₂₃O₂₂S₂

SMILES

C[C@H](C(=O)N[C@H](CS)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)N

InChI

InChI=1S/C81H123N23O22S2/c1-41(2)32-56(73(118)103-60(39-127)76(121)92-43(4)66(111)93-44(5)80(125)126)98-75(120)58(34-46-36-89-51-20-9-7-17-48(46)51)99-70(115)53(22-14-30-87-81(85)86)95-74(119)57(33-45-35-88-50-19-8-6-16-47(45)50)100-71(116)55(25-27-65(109)110)97-78(123)62-23-15-31-104(62)79(124)59(38-105)101-72(117)54(24-26-64(107)108)96-77(122)61(40-128)102-67(112)42(3)91-63(106)37-90-69(114)52(21-11-13-29-83)94-68(113)49(84)18-10-12-28-82/h6-9,16-17,19-20,35-36,41-44,49,52-62,88-89,105,127-128H,10-15,18,21-34,37-40,82-84H2,1-5H3,(H,90,114)(H,91,106)(H,92,121)(H,93,111)(H,94,113)(H,95,119)(H,96,122)(H,97,123)(H,98,120)(H,99,115)(H,100,116)(H,101,117)(H,102,112)(H,103,118)(H,107,108)(H,109,110)(H,125,126)(H4,85,86,87)/t42-,43-,44-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1

InChIKey

XUNSHEZWNQCJKC-ALWHGFEDSA-N

Compound name

(4R)-4-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-6-amino-2-[[(2R)-2,6-diaminohexanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 49771392