N2-(pyridin-2-ylcarbonyl)-arg-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula

C₉₅H₁₃₉N₃₃O₂₁S₂

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=CC=N6)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O

InChI

InChI=1S/C95H139N33O21S2/c96-37-5-3-17-61-80(138)122-67(35-36-74(131)132)89(147)128-45-13-24-73(128)88(146)125-69(48-53-28-33-58(130)34-29-53)84(142)121-63(20-9-41-111-92(102)103)79(137)119-66(23-12-44-114-95(107)149)82(140)126-71(86(144)115-59(75(97)133)18-7-39-109-90(98)99)50-150-151-51-72(87(145)124-68(47-52-26-31-57(129)32-27-52)83(141)120-64(78(136)117-61)22-11-43-113-94(106)148)127-85(143)70(49-54-25-30-55-14-1-2-15-56(55)46-54)123-81(139)65(21-10-42-112-93(104)105)118-77(135)62(19-8-40-110-91(100)101)116-76(134)60-16-4-6-38-108-60/h1-2,4,6,14-16,25-34,38,46,59,61-73,129-130H,3,5,7-13,17-24,35-37,39-45,47-51,96H2,(H2,97,133)(H,115,144)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,141)(H,121,142)(H,122,138)(H,123,139)(H,124,145)(H,125,146)(H,126,140)(H,127,143)(H,131,132)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H3,106,113,148)(H3,107,114,149)/t59-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-/m0/s1

InChIKey

TYPQPUXMJCRKDI-USKLYHCDSA-N

Compound name

3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]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]pentatriacontan-3-yl]propanoic acid

Related CIDs

• CID 16131702