N-[(5s)-6-[2-[[2-[(2s,4r)-2-[[(2s)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-carbamimidamidopyrrolidin-1-yl]-2-oxoethyl]-[2-(2-amino-6-oxo-1h-purin-9-yl)acetyl]amino]ethylamino]-5-[[(2s)-2,6-bis[[(2s,4s)-4-amino-1-[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1h-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1h-purin-9-yl)acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-6-oxohexyl]pyrazine-2-carboxamide

Structural Information

Molecular Formula

C₉₇H₁₂₉N₅₁O₂₃

SMILES

C1[C@@H](CN([C@@H]1C(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)C2=NC=CN=C2)C(=O)NCCN(CC(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N)NC(=N)N)C(=O)CN5C=NC6=C5N=C(NC6=O)N)NC(=O)[C@@H]7C[C@@H](CN7C(=O)CN(CCNC(=O)CN(CCN)C(=O)CN8C=NC9=C8N=C(NC9=O)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)N)C(=O)CN(CCNC(=O)CN(CCN)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)N

InChI

InChI=1S/C97H129N51O23/c98-11-20-136(62(152)35-141-43-117-70-76(141)126-93(105)131-87(70)167)33-60(150)112-17-22-138(64(154)37-143-45-119-72-78(143)128-95(107)133-89(72)169)40-67(157)146-30-49(100)26-57(146)84(164)115-14-4-2-6-54(124-85(165)58-27-50(101)31-147(58)68(158)41-139(65(155)38-144-46-120-73-79(144)129-96(108)134-90(73)170)23-18-113-61(151)34-137(21-12-99)63(153)36-142-44-118-71-77(142)127-94(106)132-88(71)168)83(163)123-53(5-1-3-13-114-82(162)56-29-110-15-16-111-56)81(161)116-19-24-140(66(156)39-145-47-121-74-80(145)130-97(109)135-91(74)171)42-69(159)148-32-51(122-92(103)104)28-59(148)86(166)125-55(75(102)160)25-48-7-9-52(149)10-8-48/h7-10,15-16,29,43-47,49-51,53-55,57-59,149H,1-6,11-14,17-28,30-42,98-101H2,(H2,102,160)(H,112,150)(H,113,151)(H,114,162)(H,115,164)(H,116,161)(H,123,163)(H,124,165)(H,125,166)(H4,103,104,122)(H3,105,126,131,167)(H3,106,127,132,168)(H3,107,128,133,169)(H3,108,129,134,170)(H3,109,130,135,171)/t49-,50-,51+,53-,54-,55-,57-,58-,59-/m0/s1

InChIKey

FYDRBSNZQMOXLF-SABGPYMJSA-N

Compound name

N-[(5S)-6-[2-[[2-[(2S,4R)-2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-carbamimidamidopyrrolidin-1-yl]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-5-[[(2S)-2,6-bis[[(2S,4S)-4-amino-1-[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-6-oxohexyl]pyrazine-2-carboxamide

Related CIDs

• CID 146000545