D10-p5-4k

Structural Information

Molecular Formula

C₁₀₉H₁₆₄N₂₈O₂₅S₂

SMILES

C[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCC(=O)O)CC4=CNC5=CC=CC=C54)CC(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N)CC(C)C)CC6=CNC7=CC=CC=C76

InChI

InChI=1S/C109H164N28O25S2/c1-57(2)44-80-97(150)119-54-89(140)125-83(47-65-50-115-71-29-15-12-26-68(65)71)106(159)129-78(36-38-90(141)142)102(155)135-84(48-66-51-116-72-30-16-13-27-69(66)72)103(156)122-63(10)95(148)131-85(49-67-52-117-73-31-17-14-28-70(67)73)107(160)134-82(46-59(5)6)105(158)137-86(108(161)123-62(9)93(146)121-60(7)92(114)145)55-163-164-56-87(109(162)130-79(37-39-91(143)144)101(154)133-81(45-58(3)4)104(157)132-80)136-94(147)61(8)120-88(139)53-118-96(149)74(32-18-22-40-110)126-99(152)76(34-20-24-42-112)128-100(153)77(35-21-25-43-113)127-98(151)75(124-64(11)138)33-19-23-41-111/h12-17,26-31,50-52,57-63,74-87,115-117H,18-25,32-49,53-56,110-113H2,1-11H3,(H2,114,145)(H,118,149)(H,119,150)(H,120,139)(H,121,146)(H,122,156)(H,123,161)(H,124,138)(H,125,140)(H,126,152)(H,127,151)(H,128,153)(H,129,159)(H,130,162)(H,131,148)(H,132,157)(H,133,154)(H,134,160)(H,135,155)(H,136,147)(H,137,158)(H,141,142)(H,143,144)/t60-,61-,62-,63-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m1/s1

InChIKey

BVWLWAJUOFQEFN-BYIXPGSZSA-N

Compound name

3-[(4S,7R,10R,13R,16R,19R,22R,28R,31R,34R,37S)-37-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]propanoyl]amino]-4-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-19-(2-carboxyethyl)-10,16,22-tris(1H-indol-3-ylmethyl)-13-methyl-7,28,31-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-34-yl]propanoic acid

Related CIDs

• CID 16197558