Smsytwtgalkk-nh2

Structural Information

Molecular Formula

C₆₂H₉₈N₁₆O₁₇S

SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C62H98N16O17S/c1-32(2)25-45(57(90)72-43(16-10-12-23-64)55(88)70-42(52(66)85)15-9-11-22-63)73-53(86)33(3)69-49(84)29-68-61(94)50(34(4)81)77-59(92)47(27-37-28-67-41-14-8-7-13-39(37)41)75-62(95)51(35(5)82)78-58(91)46(26-36-17-19-38(83)20-18-36)74-60(93)48(31-80)76-56(89)44(21-24-96-6)71-54(87)40(65)30-79/h7-8,13-14,17-20,28,32-35,40,42-48,50-51,67,79-83H,9-12,15-16,21-27,29-31,63-65H2,1-6H3,(H2,66,85)(H,68,94)(H,69,84)(H,70,88)(H,71,87)(H,72,90)(H,73,86)(H,74,93)(H,75,95)(H,76,89)(H,77,92)(H,78,91)/t33-,34+,35+,40-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1

InChIKey

CQKADKKUEZHRKD-QTLJNVCISA-N

Compound name

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanamide

Related CIDs

• CID 497833