14013-tyramine

Structural Information

Molecular Formula

C₁₀₄H₁₄₇FN₃₂O₂₂S₂

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)[C@H](CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC7=CC=C(C=C7)O)CCCNC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O

InChI

InChI=1S/C104H147FN32O22S2/c105-65-32-30-63(31-33-65)84(143)124-71(16-6-45-119-100(109)110)86(145)127-74(18-8-47-121-102(113)114)90(149)132-79(55-61-22-29-62-12-1-2-13-64(62)52-61)94(153)136-81-57-161-160-56-80(95(154)125-69(15-5-44-118-99(107)108)85(144)117-50-42-58-23-34-66(138)35-24-58)135-91(150)75(20-10-49-123-104(116)159)128-88(147)72(17-7-46-120-101(111)112)130-93(152)78(54-60-27-38-68(140)39-28-60)134-97(156)82-21-11-51-137(82)98(157)76(40-41-83(141)142)131-89(148)70(14-3-4-43-106)126-87(146)73(19-9-48-122-103(115)158)129-92(151)77(133-96(81)155)53-59-25-36-67(139)37-26-59/h1-2,12-13,22-39,52,69-82,138-140H,3-11,14-21,40-51,53-57,106H2,(H,117,144)(H,124,143)(H,125,154)(H,126,146)(H,127,145)(H,128,147)(H,129,151)(H,130,152)(H,131,148)(H,132,149)(H,133,155)(H,134,156)(H,135,150)(H,136,153)(H,141,142)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H3,115,122,158)(H3,116,123,159)/t69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-/m0/s1

InChIKey

OLOSFWXBUDPKKK-WXHWEROQSA-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-[2-(4-hydroxyphenyl)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 16131736