223596-96-1

Structural Information

Molecular Formula

C₈₃H₁₃₅N₂₁O₁₇S

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C83H135N21O17S/c1-49(2)43-63(74(112)96-61(20-8-13-39-87)81(119)104-42-16-23-69(104)80(118)102-64(44-50(3)4)75(113)103-68(48-122)79(117)95-59(19-7-12-38-86)71(109)97-62(82(120)121)21-9-14-40-88)98-77(115)67(47-53-28-34-56(107)35-29-53)101-78(116)66(46-52-26-32-55(106)33-27-52)100-73(111)60(22-15-41-92-83(90)91)94-76(114)65(45-51-24-30-54(105)31-25-51)99-72(110)58(18-6-11-37-85)93-70(108)57(89)17-5-10-36-84/h24-35,49-50,57-69,105-107,122H,5-23,36-48,84-89H2,1-4H3,(H,93,108)(H,94,114)(H,95,117)(H,96,112)(H,97,109)(H,98,115)(H,99,110)(H,100,111)(H,101,116)(H,102,118)(H,103,113)(H,120,121)(H4,90,91,92)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

InChIKey

CQGKQEJRXHCYQY-BYVXEZIZSA-N

Compound name

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid

Related CIDs

• CID 25074590
• CID 168005985