(2s)-n-[(2r)-1-amino-1-oxopropan-2-yl]-1-[(2s,5s,8r,11s,14s,17r,20r,23r)-20-benzyl-2,8-bis(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-17-(1h-indol-3-ylmethyl)-5-(2-methylpropyl)-23-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula

C₇₃H₉₆N₁₈O₁₃

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

InChI

InChI=1S/C73H96N18O13/c1-41(2)33-55(64(97)85-54(22-13-31-80-73(77)78)71(104)91-32-14-23-61(91)70(103)82-42(3)62(74)95)86-63(96)53(21-12-30-79-72(75)76)84-66(99)58(36-45-25-28-50(94)29-26-45)88-69(102)60(40-92)90-68(101)59(38-49-39-81-52-20-11-10-19-51(49)52)89-67(100)57(35-44-15-6-5-7-16-44)87-65(98)56(83-43(4)93)37-46-24-27-47-17-8-9-18-48(47)34-46/h5-11,15-20,24-29,34,39,41-42,53-61,81,92,94H,12-14,21-23,30-33,35-38,40H2,1-4H3,(H2,74,95)(H,82,103)(H,83,93)(H,84,99)(H,85,97)(H,86,96)(H,87,98)(H,88,102)(H,89,100)(H,90,101)(H4,75,76,79)(H4,77,78,80)/t42-,53-,54+,55+,56-,57-,58+,59-,60+,61+/m1/s1

InChIKey

HAPLYWLXFCUPKP-WVWHOXTJSA-N

Compound name

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Related CIDs

• CID 49778046