14013-isopr

Structural Information

Molecular Formula

C₉₉H₁₄₅FN₃₂O₂₁S₂

SMILES

CC(C)NC(=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/C99H145FN32O21S2/c1-54(2)118-80(138)65(17-7-41-112-94(102)103)125-90(148)75-52-154-155-53-76(131-89(147)74(51-57-24-29-58-14-3-4-15-60(58)48-57)127-85(143)69(20-10-44-115-97(108)109)121-81(139)66(18-8-42-113-95(104)105)119-79(137)59-30-32-61(100)33-31-59)91(149)128-72(49-55-25-34-62(133)35-26-55)87(145)123-68(21-11-45-116-98(110)152)82(140)120-64(16-5-6-40-101)84(142)126-71(38-39-78(135)136)93(151)132-47-13-23-77(132)92(150)129-73(50-56-27-36-63(134)37-28-56)88(146)124-67(19-9-43-114-96(106)107)83(141)122-70(86(144)130-75)22-12-46-117-99(111)153/h3-4,14-15,24-37,48,54,64-77,133-134H,5-13,16-23,38-47,49-53,101H2,1-2H3,(H,118,138)(H,119,137)(H,120,140)(H,121,139)(H,122,141)(H,123,145)(H,124,146)(H,125,148)(H,126,142)(H,127,143)(H,128,149)(H,129,150)(H,130,144)(H,131,147)(H,135,136)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,152)(H3,111,117,153)/t64-,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-/m0/s1

InChIKey

MYBMNRROEFCJDP-JDXZRDOXSA-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-oxo-1-(propan-2-ylamino)pentan-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 16131735