339332-64-8

Structural Information

Molecular Formula

C₁₁₂H₁₇₁N₂₃O₂₇S

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C112H171N23O27S/c1-13-65(9)91(130-93(142)67(11)117-95(144)73(44-46-87(138)139)118-94(143)71(115)56-62(3)4)110(159)134-53-30-42-84(134)104(153)120-75(48-55-163-12)97(146)127-81(61-136)102(151)131-92(66(10)14-2)111(160)135-54-31-43-85(135)109(158)133-52-29-41-83(133)103(152)119-74(45-47-88(140)141)98(147)128-89(63(5)6)106(155)121-72(38-24-26-49-113)96(145)123-77(57-68-32-18-15-19-33-68)99(148)124-79(60-86(116)137)100(149)122-76(39-25-27-50-114)108(157)132-51-28-40-82(132)105(154)125-78(58-69-34-20-16-21-35-69)101(150)129-90(64(7)8)107(156)126-80(112(161)162)59-70-36-22-17-23-37-70/h15-23,32-37,62-67,71-85,89-92,136H,13-14,24-31,38-61,113-115H2,1-12H3,(H2,116,137)(H,117,144)(H,118,143)(H,119,152)(H,120,153)(H,121,155)(H,122,149)(H,123,145)(H,124,148)(H,125,154)(H,126,156)(H,127,146)(H,128,147)(H,129,150)(H,130,142)(H,131,151)(H,138,139)(H,140,141)(H,161,162)/t65-,66-,67-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-,90-,91-,92-/m0/s1

InChIKey

KIYMLWIZXQPEHU-UKELCRPCSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16729382