Chembl413901

Structural Information

Molecular Formula

C₆₆H₇₅N₉O₃₆S₅

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)OS(=O)(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)COC4=CC=CC=C4NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)C(=O)OC

InChI

InChI=1S/C66H75N9O36S5/c1-36(2)28-45(57(79)71-50(34-56(78)111-116(102,103)104)62(84)70-47(31-39-17-23-42(24-18-39)108-113(93,94)95)60(82)74-51(65(87)88)32-40-19-25-43(26-20-40)109-114(96,97)98)69-61(83)49(33-55(77)110-115(99,100)101)72-58(80)46(30-38-15-21-41(22-16-38)107-112(90,91)92)67-54(76)35-106-53-14-8-7-12-44(53)68-59(81)48(29-37-10-5-4-6-11-37)73-63(85)52-13-9-27-75(52)64(86)66(89)105-3/h4-8,10-12,14-26,36,45-52H,9,13,27-35H2,1-3H3,(H,67,76)(H,68,81)(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,85)(H,74,82)(H,87,88)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t45-,46-,47-,48+,49-,50-,51-,52-/m0/s1

InChIKey

RVRUVBYJSRMLMQ-RXBIWMBOSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2R)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]phenoxy]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

Related CIDs

• CID 16130670