Tc14016

Structural Information

Molecular Formula

C₈₃H₁₄₁N₃₅O₁₉S₂

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)CCCCN)CCCCN)CCCNC(=O)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(=O)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C83H141N35O19S2/c84-31-3-1-14-51-68(126)113-57(15-2-4-32-85)76(134)118-40-12-22-62(118)75(133)115-59(42-46-25-29-48(120)30-26-46)72(130)112-53(18-8-35-101-79(92)93)67(125)110-56(21-11-39-105-83(98)137)70(128)116-60(73(131)106-50(63(87)121)16-6-33-99-77(88)89)43-138-139-44-61(74(132)114-58(41-45-23-27-47(119)28-24-45)71(129)111-54(66(124)108-51)20-10-38-104-82(97)136)117-69(127)55(19-9-36-102-80(94)95)109-65(123)52(17-7-34-100-78(90)91)107-64(122)49(86)13-5-37-103-81(96)135/h23-30,49-62,119-120H,1-22,31-44,84-86H2,(H2,87,121)(H,106,131)(H,107,122)(H,108,124)(H,109,123)(H,110,125)(H,111,129)(H,112,130)(H,113,126)(H,114,132)(H,115,133)(H,116,128)(H,117,127)(H4,88,89,99)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H3,96,103,135)(H3,97,104,136)(H3,98,105,137)/t49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-/m0/s1

InChIKey

CEOADTDSELPYMU-HVVKQVGDSA-N

Compound name

(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]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]pentatriacontane-20-carboxamide

Related CIDs

• CID 16131530