Cdr1.ame(17-22)

Structural Information

Molecular Formula

C₅₁H₇₇N₁₃O₁₅S₂

SMILES

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

InChI

InChI=1S/C51H77N13O15S2/c1-27-42(69)61-37(24-65)47(74)59-35(18-19-40(55)68)46(73)58-33(12-6-8-20-52)44(71)57-34(13-7-9-21-53)45(72)63-38(48(75)60-36(51(78)79)23-30-14-16-31(67)17-15-30)25-80-81-26-39(49(76)64-41(28(2)66)50(77)56-27)62-43(70)32(54)22-29-10-4-3-5-11-29/h3-5,10-11,14-17,27-28,32-39,41,65-67H,6-9,12-13,18-26,52-54H2,1-2H3,(H2,55,68)(H,56,77)(H,57,71)(H,58,73)(H,59,74)(H,60,75)(H,61,69)(H,62,70)(H,63,72)(H,64,76)(H,78,79)/t27-,28+,32-,33-,34-,35-,36-,37+,38-,39-,41-/m0/s1

InChIKey

OJSUUMUPWDYEGR-RGCWYCIXSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,16R,19S,22S,25R)-7,10-bis(4-aminobutyl)-13-(3-amino-3-oxopropyl)-25-[[(2S)-2-amino-3-phenylpropanoyl]amino]-22-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 474053