Cdr2.ame(39-44)

Structural Information

Molecular Formula

C₅₃H₇₀N₁₂O₁₅S₂

SMILES

CC(C)C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CO)CCC(=O)N)CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O

InChI

InChI=1S/C53H70N12O15S2/c1-28(2)19-35-47(73)65-41(52(78)63-38(53(79)80)22-31-13-15-32(67)16-14-31)27-82-81-26-40(64-45(71)33(54)20-29-9-5-3-6-10-29)51(77)62-37(23-43(56)69)49(75)59-34(17-18-42(55)68)46(72)57-24-44(70)58-39(25-66)50(76)61-36(48(74)60-35)21-30-11-7-4-8-12-30/h3-16,28,33-41,66-67H,17-27,54H2,1-2H3,(H2,55,68)(H2,56,69)(H,57,72)(H,58,70)(H,59,75)(H,60,74)(H,61,76)(H,62,77)(H,63,78)(H,64,71)(H,65,73)(H,79,80)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

InChIKey

JBOCLVKPAPDZIX-JBRKIFEHSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,19S,22S,25R)-22-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-25-[[(2S)-2-amino-3-phenylpropanoyl]amino]-10-benzyl-13-(hydroxymethyl)-7-(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 474054