Schembl29932248

Structural Information

Molecular Formula

C₇₇H₁₃₉N₃₇O₁₆S₂

SMILES

C[C@H]1C(=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)N2CCC[C@H]2C(=O)N1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=N)N)CCCNC(=N)N

InChI

InChI=1S/C77H139N37O16S2/c1-41-57(116)103-46(17-7-31-96-72(83)84)59(118)106-49(20-10-34-99-75(89)90)63(122)112-54(66(125)110-52(70(129)130)22-12-36-101-77(93)94)39-131-132-40-55(113-64(123)50(21-11-35-100-76(91)92)107-60(119)47(18-8-32-97-73(85)86)104-58(117)44(80)14-6-30-95-71(81)82)67(126)111-53(38-42-24-26-43(115)27-25-42)65(124)108-48(19-9-33-98-74(87)88)61(120)105-45(15-2-4-28-78)62(121)109-51(16-3-5-29-79)69(128)114-37-13-23-56(114)68(127)102-41/h24-27,41,44-56,115H,2-23,28-40,78-80H2,1H3,(H,102,127)(H,103,116)(H,104,117)(H,105,120)(H,106,118)(H,107,119)(H,108,124)(H,109,121)(H,110,125)(H,111,126)(H,112,122)(H,113,123)(H,129,130)(H4,81,82,95)(H4,83,84,96)(H4,85,86,97)(H4,87,88,98)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)/t41-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-/m0/s1

InChIKey

ZXCNUXJCQHBLQB-JLDNZPAUSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12-[(4-hydroxyphenyl)methyl]-29-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]pentatriacontane-20-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16130525