N.alpha.-hemisuccinate-tz14004

Structural Information

Molecular Formula

C₉₄H₁₄₇N₃₅O₂₀S₂

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)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C94H147N35O20S2/c95-37-5-3-16-60-78(138)121-66(17-4-6-38-96)88(148)129-45-13-24-72(129)87(147)124-68(48-53-28-33-58(131)34-29-53)83(143)120-62(20-9-41-111-91(102)103)77(137)117-64(22-11-44-114-94(108)149)80(140)125-70(85(145)115-59(75(97)135)18-7-39-109-89(98)99)50-150-151-51-71(86(146)123-67(47-52-26-31-57(130)32-27-52)82(142)119-61(76(136)116-60)19-8-40-110-90(100)101)126-84(144)69(49-54-25-30-55-14-1-2-15-56(55)46-54)122-79(139)63(21-10-42-112-92(104)105)118-81(141)65(23-12-43-113-93(106)107)127-128-73(132)35-36-74(133)134/h1-2,14-15,25-34,46,59-72,127,130-131H,3-13,16-24,35-45,47-51,95-96H2,(H2,97,135)(H,115,145)(H,116,136)(H,117,137)(H,118,141)(H,119,142)(H,120,143)(H,121,138)(H,122,139)(H,123,146)(H,124,147)(H,125,140)(H,126,144)(H,128,132)(H,133,134)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H3,108,114,149)/t59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

XMDYUXHUHGCRPQ-XKGCJZEISA-N

Compound name

4-[2-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-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]pentatriacontan-15-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-4-oxobutanoic acid

Related CIDs

• CID 16130678
• CID 16130685