Schembl29430113

Structural Information

Molecular Formula

C₁₄₈H₂₂₃N₃₉O₄₈S

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC8=CC=C(C=C8)O)N)O

InChI

InChI=1S/C148H223N39O48S/c1-62(2)46-87(128(214)176-110(65(7)8)138(224)170-92(52-102(152)195)130(216)178-113(68(13)14)141(227)184-118(75(22)191)148(234)235)166-139(225)111(66(9)10)179-140(226)112(67(11)12)175-123(209)85(38-41-104(197)198)161-122(208)84(37-40-100(150)193)162-133(219)97-30-25-43-185(97)145(231)94(53-103(153)196)171-134(220)98-31-26-44-186(98)146(232)95(55-107(203)204)172-144(230)117(74(21)190)183-135(221)99-32-27-45-187(99)147(233)114(69(15)16)180-132(218)96(59-236)173-119(205)70(17)159-126(212)89(49-78-57-154-60-157-78)169-143(229)115(72(19)188)181-120(206)71(18)160-125(211)88(48-77-56-156-83-29-24-23-28-81(77)83)167-136(222)109(64(5)6)177-129(215)91(51-101(151)194)165-127(213)90(50-79-58-155-61-158-79)168-137(223)108(63(3)4)174-124(210)86(39-42-105(199)200)163-142(228)116(73(20)189)182-131(217)93(54-106(201)202)164-121(207)82(149)47-76-33-35-80(192)36-34-76/h23-24,28-29,33-36,56-58,60-75,82,84-99,108-118,156,188-192,236H,25-27,30-32,37-55,59,149H2,1-22H3,(H2,150,193)(H2,151,194)(H2,152,195)(H2,153,196)(H,154,157)(H,155,158)(H,159,212)(H,160,211)(H,161,208)(H,162,219)(H,163,228)(H,164,207)(H,165,213)(H,166,225)(H,167,222)(H,168,223)(H,169,229)(H,170,224)(H,171,220)(H,172,230)(H,173,205)(H,174,210)(H,175,209)(H,176,214)(H,177,215)(H,178,216)(H,179,226)(H,180,218)(H,181,206)(H,182,217)(H,183,221)(H,184,227)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,234,235)/t70-,71-,72+,73+,74+,75+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-/m0/s1

InChIKey

JMGAOULDFXIJFI-LDFWSGOASA-N

Compound name

(4S)-4-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16197702