D10-p4-2k

Structural Information

Molecular Formula

C₉₅H₁₃₆N₂₄O₂₆S₂

SMILES

C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CCC(=O)O)CCC(=O)O)CCC(=O)N)CC(C)C)CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C

InChI

InChI=1S/C95H136N24O26S2/c1-48(2)36-66-84(134)103-45-76(123)108-63(28-31-74(98)121)86(136)110-64(29-32-77(124)125)87(137)111-65(30-33-78(126)127)88(138)115-69(39-55-42-100-59-24-14-12-22-57(55)59)92(142)114-68(38-54-20-10-9-11-21-54)90(140)116-70(40-56-43-101-60-25-15-13-23-58(56)60)91(141)113-67(37-49(3)4)89(139)119-72(94(144)106-52(7)81(131)105-50(5)80(99)130)46-146-147-47-73(95(145)117-71(41-79(128)129)93(143)112-66)118-82(132)51(6)104-75(122)44-102-83(133)61(26-16-18-34-96)109-85(135)62(107-53(8)120)27-17-19-35-97/h9-15,20-25,42-43,48-52,61-73,100-101H,16-19,26-41,44-47,96-97H2,1-8H3,(H2,98,121)(H2,99,130)(H,102,133)(H,103,134)(H,104,122)(H,105,131)(H,106,144)(H,107,120)(H,108,123)(H,109,135)(H,110,136)(H,111,137)(H,112,143)(H,113,141)(H,114,142)(H,115,138)(H,116,140)(H,117,145)(H,118,132)(H,119,139)(H,124,125)(H,126,127)(H,128,129)/t50-,51-,52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,73-/m0/s1

InChIKey

RRYYXSROXSVOJE-QDFJFGEMSA-N

Compound name

3-[(4R,7S,10S,13S,16S,19S,22S,25S,31S,34R,37R)-37-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-13-benzyl-19-(2-carboxyethyl)-34-(carboxymethyl)-10,16-bis(1H-indol-3-ylmethyl)-7,31-bis(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-22-yl]propanoic acid

Related CIDs

• CID 16197555