Kkgacellgwewawlcaa

Structural Information

Molecular Formula

C₉₅H₁₃₉N₂₃O₂₃S₂

SMILES

C[C@H](C(=O)N[C@H](CS)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](C)C(=O)N[C@H](CC5=CNC6=CC=CC=C65)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/C95H139N23O23S2/c1-48(2)35-68(113-89(134)69(36-49(3)4)114-86(131)67(30-32-79(123)124)111-94(139)75(47-143)117-81(126)51(7)104-76(119)44-102-84(129)65(28-18-20-34-97)109-83(128)61(98)24-17-19-33-96)85(130)103-45-77(120)108-71(38-55-41-99-62-25-14-11-21-58(55)62)91(136)110-66(29-31-78(121)122)87(132)116-72(39-56-42-100-63-26-15-12-22-59(56)63)88(133)105-53(9)82(127)112-73(40-57-43-101-64-27-16-13-23-60(57)64)92(137)115-70(37-50(5)6)90(135)118-74(46-142)93(138)106-52(8)80(125)107-54(10)95(140)141/h11-16,21-23,25-27,41-43,48-54,61,65-75,99-101,142-143H,17-20,24,28-40,44-47,96-98H2,1-10H3,(H,102,129)(H,103,130)(H,104,119)(H,105,133)(H,106,138)(H,107,125)(H,108,120)(H,109,128)(H,110,136)(H,111,139)(H,112,127)(H,113,134)(H,114,131)(H,115,137)(H,116,132)(H,117,126)(H,118,135)(H,121,122)(H,123,124)(H,140,141)/t51-,52-,53-,54-,61-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1

InChIKey

SPAGWLMVZMVWCN-NCCDEBCDSA-N

Compound name

(4R)-4-[[(2R)-2-[[2-[[(2R)-2-[[(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]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2R)-1-[[(2R)-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-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 49771391