(4s)-4-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-2-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[2-[[(2s)-6-amino-1-[[(2s)-5-carbamimidamido-1-[[2-[[(2s)-3-carboxy-1-[[(2s)-1-[[(2r)-1-[[(2s)-4-carboxy-1-[[2-[[(2s)-3-carboxy-1-[[(2s)-1-[[2-[[2-[(2s)-2-[[(2s)-1-[[(1s)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula

C₉₇H₁₄₆N₂₈O₃₆S

SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)O)N

InChI

InChI=1S/C97H146N28O36S/c1-48(2)79(96(160)161)123-91(155)60(35-51-15-6-5-7-16-51)119-93(157)66-20-13-33-124(66)73(133)45-104-68(128)40-106-85(149)64(46-126)121-89(153)62(38-77(140)141)114-72(132)44-109-84(148)57(27-29-75(136)137)117-92(156)65(47-162)122-81(145)50(4)110-87(151)61(37-76(138)139)113-71(131)43-107-82(146)54(19-12-32-103-97(101)102)115-86(150)55(17-8-10-30-98)111-69(129)42-108-83(147)56(26-28-74(134)135)116-90(154)63(39-78(142)143)120-94(158)67-21-14-34-125(67)95(159)58(18-9-11-31-99)118-88(152)59(36-52-22-24-53(127)25-23-52)112-70(130)41-105-80(144)49(3)100/h5-7,15-16,22-25,48-50,54-67,79,126-127,162H,8-14,17-21,26-47,98-100H2,1-4H3,(H,104,128)(H,105,144)(H,106,149)(H,107,146)(H,108,147)(H,109,148)(H,110,151)(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H,115,150)(H,116,154)(H,117,156)(H,118,152)(H,119,157)(H,120,158)(H,121,153)(H,122,145)(H,123,155)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,160,161)(H4,101,102,103)/t49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,79-/m0/s1

InChIKey

MOZAQZCGIKWACU-VKDININFSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[2-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2R)-1-[[(2S)-4-carboxy-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 44149697