N.alpha.-hemisuccinate-t140

Structural Information

Molecular Formula

C₉₄H₁₄₆N₃₄O₂₁S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=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)N[C@@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NNC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C94H146N34O21S2/c95-37-5-3-16-59-77(136)119-65(17-4-6-38-96)87(146)128-45-13-24-72(128)86(145)123-68(48-53-28-33-58(130)34-29-53)82(141)118-61(19-8-40-109-90(99)100)76(135)115-63(21-10-44-113-94(107)149)79(138)124-70(84(143)120-66(88(147)148)23-12-43-112-93(105)106)50-150-151-51-71(85(144)122-67(47-52-26-31-57(129)32-27-52)81(140)117-60(75(134)114-59)18-7-39-108-89(97)98)125-83(142)69(49-54-25-30-55-14-1-2-15-56(55)46-54)121-78(137)62(20-9-41-110-91(101)102)116-80(139)64(22-11-42-111-92(103)104)126-127-73(131)35-36-74(132)133/h1-2,14-15,25-34,46,59-72,126,129-130H,3-13,16-24,35-45,47-51,95-96H2,(H,114,134)(H,115,135)(H,116,139)(H,117,140)(H,118,141)(H,119,136)(H,120,143)(H,121,137)(H,122,144)(H,123,145)(H,124,138)(H,125,142)(H,127,131)(H,132,133)(H,147,148)(H4,97,98,108)(H4,99,100,109)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H3,107,113,149)/t59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

DBWOYTZEHLNFKL-DTBIXRLSSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[2-(3-carboxypropanoyl)hydrazinyl]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130675
• CID 16130682