Tf14013-me

Structural Information

Molecular Formula

C₉₇H₁₄₁FN₃₂O₂₁S₂

SMILES

CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=O)N)CCCNC(=N)N)CC3=CC=C(C=C3)O)CCC(=O)O)CCCCN)CCCNC(=O)N)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C7=CC=C(C=C7)F

InChI

InChI=1S/C97H141FN32O21S2/c1-110-78(136)62(16-6-40-111-92(100)101)118-88(146)73-51-152-153-52-74(129-87(145)72(50-55-23-28-56-13-2-3-14-58(56)47-55)125-83(141)67(19-9-43-114-95(106)107)120-79(137)64(17-7-41-112-93(102)103)117-77(135)57-29-31-59(98)32-30-57)89(147)126-70(48-53-24-33-60(131)34-25-53)85(143)122-66(20-10-44-115-96(108)150)80(138)119-63(15-4-5-39-99)82(140)124-69(37-38-76(133)134)91(149)130-46-12-22-75(130)90(148)127-71(49-54-26-35-61(132)36-27-54)86(144)123-65(18-8-42-113-94(104)105)81(139)121-68(84(142)128-73)21-11-45-116-97(109)151/h2-3,13-14,23-36,47,62-75,131-132H,4-12,15-22,37-46,48-52,99H2,1H3,(H,110,136)(H,117,135)(H,118,146)(H,119,138)(H,120,137)(H,121,139)(H,122,143)(H,123,144)(H,124,140)(H,125,141)(H,126,147)(H,127,148)(H,128,142)(H,129,145)(H,133,134)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H3,108,115,150)(H3,109,116,151)/t62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-/m0/s1

InChIKey

CJBDRRNOJZXDBB-GIPRUFCXSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-20-[[(2S)-5-carbamimidamido-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]-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 16131733