Cdr2.ame(50-55)

Structural Information

Molecular Formula

C₅₃H₇₉N₁₅O₁₅S₂

SMILES

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

InChI

InChI=1S/C53H79N15O15S2/c1-27(2)20-35-47(77)64-36(23-41(56)70)48(78)65-37(24-42(71)72)49(79)61-34(13-9-19-59-53(57)58)45(75)60-28(3)43(73)67-39(51(81)66-38(52(82)83)22-30-14-16-31(69)17-15-30)25-84-85-26-40(50(80)62-33(46(76)63-35)12-7-8-18-54)68-44(74)32(55)21-29-10-5-4-6-11-29/h4-6,10-11,14-17,27-28,32-40,69H,7-9,12-13,18-26,54-55H2,1-3H3,(H2,56,70)(H,60,75)(H,61,79)(H,62,80)(H,63,76)(H,64,77)(H,65,78)(H,66,81)(H,67,73)(H,68,74)(H,71,72)(H,82,83)(H4,57,58,59)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

InChIKey

KDCQLXAJOPNPCJ-VBPHXLSFSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25R)-22-(4-aminobutyl)-16-(2-amino-2-oxoethyl)-25-[[(2S)-2-amino-3-phenylpropanoyl]amino]-13-(carboxymethyl)-10-[3-(diaminomethylideneamino)propyl]-7-methyl-19-(2-methylpropyl)-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 474056