14013-et

Structural Information

Molecular Formula

C₉₈H₁₄₃FN₃₂O₂₁S₂

SMILES

CCNC(=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/C98H143FN32O21S2/c1-2-111-79(137)63(17-7-41-112-93(101)102)119-89(147)74-52-153-154-53-75(130-88(146)73(51-56-24-29-57-14-3-4-15-59(57)48-56)126-84(142)68(20-10-44-115-96(107)108)121-80(138)65(18-8-42-113-94(103)104)118-78(136)58-30-32-60(99)33-31-58)90(148)127-71(49-54-25-34-61(132)35-26-54)86(144)123-67(21-11-45-116-97(109)151)81(139)120-64(16-5-6-40-100)83(141)125-70(38-39-77(134)135)92(150)131-47-13-23-76(131)91(149)128-72(50-55-27-36-62(133)37-28-55)87(145)124-66(19-9-43-114-95(105)106)82(140)122-69(85(143)129-74)22-12-46-117-98(110)152/h3-4,14-15,24-37,48,63-76,132-133H,2,5-13,16-23,38-47,49-53,100H2,1H3,(H,111,137)(H,118,136)(H,119,147)(H,120,139)(H,121,138)(H,122,140)(H,123,144)(H,124,145)(H,125,141)(H,126,142)(H,127,148)(H,128,149)(H,129,143)(H,130,146)(H,134,135)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H3,109,116,151)(H3,110,117,152)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-/m0/s1

InChIKey

HQJULYVXNNXKLJ-KZGZZEQFSA-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-(ethylamino)-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 16131734