N2-(5-aminopentanoyl)-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₈₈H₁₃₃N₂₉O₂₀S₂

SMILES

C1C[C@H]2C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCC(=O)O)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C88H133N29O20S2/c89-35-5-3-15-58-75(127)111-62(33-34-70(121)122)83(135)117-42-12-21-68(117)82(134)114-64(45-50-26-31-55(119)32-27-50)78(130)110-59(18-9-39-102-86(96)97)74(126)108-61(20-11-41-104-88(99)137)76(128)115-66(80(132)106-56(71(91)123)16-7-37-100-84(92)93)47-138-139-48-67(81(133)113-63(44-49-24-29-54(118)30-25-49)77(129)109-60(73(125)107-58)19-10-40-103-87(98)136)116-79(131)65(46-51-23-28-52-13-1-2-14-53(52)43-51)112-72(124)57(17-8-38-101-85(94)95)105-69(120)22-4-6-36-90/h1-2,13-14,23-32,43,56-68,118-119H,3-12,15-22,33-42,44-48,89-90H2,(H2,91,123)(H,105,120)(H,106,132)(H,107,125)(H,108,126)(H,109,129)(H,110,130)(H,111,127)(H,112,124)(H,113,133)(H,114,134)(H,115,128)(H,116,131)(H,121,122)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)(H3,98,103,136)(H3,99,104,137)/t56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1

InChIKey

XXFFOMCQCNRAEN-IFQZFJNCSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)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]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131674