Tm(e)-140-oh

Structural Information

Molecular Formula

C₉₁H₁₄₂N₃₂O₁₇

SMILES

C[C@@H]1/C=C/[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C/C=C/C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)CC5=CC=C(C=C5)O)CCCNC(=N)N)CCCCN)CCCCN

InChI

InChI=1S/C91H142N32O17/c1-52-28-35-58(18-6-8-40-92)112-75(128)62(22-7-9-41-93)114-77(130)67(24-12-44-108-88(99)100)119-83(136)71(50-54-32-38-60(125)39-33-54)122-80(133)64(117-84(137)72(51-55-29-34-56-16-2-3-17-57(56)48-55)123-81(134)65(23-11-43-107-87(97)98)113-74(127)61(94)19-10-42-106-86(95)96)21-5-4-20-63(79(132)120-69(85(138)139)27-15-46-110-90(103)104)115-76(129)66(26-14-47-111-91(105)140)116-78(131)68(25-13-45-109-89(101)102)118-82(135)70(121-73(52)126)49-53-30-36-59(124)37-31-53/h2-5,16-17,28-39,48,52,58,61-72,124-125H,6-15,18-27,40-47,49-51,92-94H2,1H3,(H,112,128)(H,113,127)(H,114,130)(H,115,129)(H,116,131)(H,117,137)(H,118,135)(H,119,136)(H,120,132)(H,121,126)(H,122,133)(H,123,134)(H,138,139)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,140)/b5-4+,35-28+/t52-,58-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1

InChIKey

BOQIZWWPQAOMFD-AXCKHGEKSA-N

Compound name

(2S)-2-[[(2S,5S,8S,11R,12E,14R,17S,20S,23S,26S,28E,31S)-8,11-bis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5,20-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-2,17-bis[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,15,18,21,24,32-octaoxo-1,4,7,10,16,19,22,25-octazacyclodotriaconta-12,28-diene-26-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16204743