137593-46-5

Structural Information

Molecular Formula

C₉₈H₁₇₁N₃₃O₃₅

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C98H171N33O35/c1-47(2)37-62(122-89(158)65(40-73(144)145)125-94(163)75(48(3)4)128-86(155)57(23-12-17-35-103)116-84(153)60(27-30-72(142)143)114-70(139)42-111-79(148)53(104)19-8-13-31-99)88(157)124-64(39-69(106)138)91(160)131-77(50(6)135)96(165)121-56(22-11-16-34-102)82(151)117-58(24-18-36-110-98(107)108)87(156)129-76(49(5)134)95(164)120-55(21-10-15-33-101)81(150)115-54(20-9-14-32-100)83(152)126-66(44-132)92(161)119-61(25-28-68(105)137)85(154)123-63(38-52-41-109-46-113-52)90(159)130-78(51(7)136)97(166)127-67(45-133)93(162)118-59(26-29-71(140)141)80(149)112-43-74(146)147/h41,46-51,53-67,75-78,132-136H,8-40,42-45,99-104H2,1-7H3,(H2,105,137)(H2,106,138)(H,109,113)(H,111,148)(H,112,149)(H,114,139)(H,115,150)(H,116,153)(H,117,151)(H,118,162)(H,119,161)(H,120,164)(H,121,165)(H,122,158)(H,123,154)(H,124,157)(H,125,163)(H,126,152)(H,127,166)(H,128,155)(H,129,156)(H,130,159)(H,131,160)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H4,107,108,110)/t49-,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,75+,76+,77+,78+/m1/s1

InChIKey

SJUGAEZRAILLIQ-MQLQSYESSA-N

Compound name

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-carboxy-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131183