Cdr3.ame(85-91)

Structural Information

Molecular Formula

C₅₉H₈₃N₁₃O₂₂S₂

SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=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)N1)CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)CCC(=O)O)CCCCN)CCC(=O)N)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C59H83N13O22S2/c1-29(2)48-58(92)67-37(17-21-45(77)78)52(86)68-39(26-47(81)82)55(89)65-35(15-19-43(62)74)51(85)63-34(10-6-7-23-60)50(84)64-36(16-20-44(75)76)53(87)71-42(57(91)69-40(59(93)94)25-31-11-13-32(73)14-12-31)28-96-95-27-41(56(90)66-38(54(88)72-48)18-22-46(79)80)70-49(83)33(61)24-30-8-4-3-5-9-30/h3-5,8-9,11-14,29,33-42,48,73H,6-7,10,15-28,60-61H2,1-2H3,(H2,62,74)(H,63,85)(H,64,84)(H,65,89)(H,66,90)(H,67,92)(H,68,86)(H,69,91)(H,70,83)(H,71,87)(H,72,88)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,93,94)/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,48-/m0/s1

InChIKey

GWEOOQJZLYVHRL-HTXVAIKNSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,16R,19S,22S,25S,28R)-10-(4-aminobutyl)-13-(3-amino-3-oxopropyl)-28-[[(2S)-2-amino-3-phenylpropanoyl]amino]-7,19,25-tris(2-carboxyethyl)-16-(carboxymethyl)-6,9,12,15,18,21,24,27-octaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 16133969