D10-p10-2k

Structural Information

Molecular Formula

C₉₆H₁₃₉N₂₇O₂₄S₃

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@H]1CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=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)N1)CC(C)C)CC2=CNC3=CC=CC=C32)CO)CC4=CNC5=CC=CC=C54)CCC(=O)O)CC6=CNC7=CC=CC=C76)CCC(=O)O)CCCNC(=N)N)CCSC)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C

InChI

InChI=1S/C96H139N27O24S3/c1-49(2)37-69-89(141)123-74(94(146)110-52(5)81(133)109-50(3)80(99)132)47-149-150-48-75(122-82(134)51(4)108-76(126)44-106-83(135)63(25-14-16-33-97)113-85(137)65(111-53(6)125)26-15-17-34-98)95(147)116-68(32-36-148-7)88(140)114-64(27-18-35-102-96(100)101)84(136)107-45-77(127)112-66(28-30-78(128)129)86(138)118-70(38-54-41-103-60-22-11-8-19-57(54)60)90(142)115-67(29-31-79(130)131)87(139)119-72(40-56-43-105-62-24-13-10-21-59(56)62)92(144)121-73(46-124)93(145)120-71(91(143)117-69)39-55-42-104-61-23-12-9-20-58(55)61/h8-13,19-24,41-43,49-52,63-75,103-105,124H,14-18,25-40,44-48,97-98H2,1-7H3,(H2,99,132)(H,106,135)(H,107,136)(H,108,126)(H,109,133)(H,110,146)(H,111,125)(H,112,127)(H,113,137)(H,114,140)(H,115,142)(H,116,147)(H,117,143)(H,118,138)(H,119,139)(H,120,145)(H,121,144)(H,122,134)(H,123,141)(H,128,129)(H,130,131)(H4,100,101,102)/t50-,51-,52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1

InChIKey

JPAVUVFCKNWMLR-BAOIPHRISA-N

Compound name

3-[(4S,7R,10R,13R,16R,19R,22R,25R,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]-31-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-13-(hydroxymethyl)-10,16,22-tris(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-34-(2-methylsulfanylethyl)-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-25-yl]propanoic acid

Related CIDs

• CID 16197562