D10-p1-2k

Structural Information

Molecular Formula

C₉₃H₁₄₃N₃₁O₂₂S₂

SMILES

C[C@@H]1C(=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)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N1)CCC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N)CC(C)C)CC2=CNC3=CC=CC=C32)C)CC4=CNC5=CC=CC=C54)CCCO)CCCNC(=N)N)CC6=CN=CN6)CCCNC(=N)N

InChI

InChI=1S/C93H143N31O22S2/c1-47(2)36-67-87(142)124-71(90(145)112-50(5)76(131)109-48(3)75(96)130)44-147-148-45-72(123-77(132)49(4)108-73(127)43-106-80(135)61(24-13-15-31-94)115-82(137)62(113-53(8)126)25-14-16-32-95)91(146)118-66(29-30-74(128)129)81(136)110-51(6)78(133)114-63(26-17-33-102-92(97)98)84(139)122-70(39-56-42-101-46-107-56)89(144)117-64(27-18-34-103-93(99)100)83(138)116-65(28-19-35-125)85(140)121-68(37-54-40-104-59-22-11-9-20-57(54)59)86(141)111-52(7)79(134)119-69(88(143)120-67)38-55-41-105-60-23-12-10-21-58(55)60/h9-12,20-23,40-42,46-52,61-72,104-105,125H,13-19,24-39,43-45,94-95H2,1-8H3,(H2,96,130)(H,101,107)(H,106,135)(H,108,127)(H,109,131)(H,110,136)(H,111,141)(H,112,145)(H,113,126)(H,114,133)(H,115,137)(H,116,138)(H,117,144)(H,118,146)(H,119,134)(H,120,143)(H,121,140)(H,122,139)(H,123,132)(H,124,142)(H,128,129)(H4,97,98,102)(H4,99,100,103)/t48-,49-,50-,51-,52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1

InChIKey

DPEPFMHQDQYKRN-GPZATCPYSA-N

Compound name

3-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31R,34R,37S)-37-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]propanoyl]amino]-4-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-22,28-bis(3-carbamimidamidopropyl)-19-(3-hydroxypropyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-13,31-dimethyl-7-(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-34-yl]propanoic acid

Related CIDs

• CID 16197552