123380-68-7

Structural Information

Molecular Formula

C₆₉H₁₀₂N₁₄O₂₆S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C69H102N14O26S/c1-6-35(4)57(83-64(103)46(80-66(105)55(72)36(5)84)30-37-15-17-39(85)18-16-37)68(107)81-48(33-110-32-38-12-8-7-9-13-38)65(104)76-44(22-27-52(91)92)62(101)82-56(34(2)3)67(106)77-43(21-26-51(89)90)61(100)79-47(31-54(95)96)63(102)75-41(19-24-49(71)86)59(98)73-40(14-10-11-29-70)58(97)74-42(20-25-50(87)88)60(99)78-45(69(108)109)23-28-53(93)94/h7-9,12-13,15-18,34-36,40-48,55-57,84-85H,6,10-11,14,19-33,70,72H2,1-5H3,(H2,71,86)(H,73,98)(H,74,97)(H,75,102)(H,76,104)(H,77,106)(H,78,99)(H,79,100)(H,80,105)(H,81,107)(H,82,101)(H,83,103)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,108,109)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,55-,56-,57-/m0/s1

InChIKey

OMCDPEATGPLASJ-ZKBMWXKLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-benzylsulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Related CIDs

• CID 16131170