Cb-182804

Structural Information

Molecular Formula

C₅₄H₈₆ClN₁₇O₁₃

SMILES

C[C@H]([C@H]1C(=O)NCC[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)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)NC3=CC=CC=C3Cl)O

InChI

InChI=1S/C54H86ClN17O13/c1-28(2)26-40-50(81)64-34(14-20-56)44(75)63-37(17-23-59)48(79)71-42(29(3)73)52(83)61-25-19-39(47(78)62-35(15-21-57)46(77)68-41(51(82)67-40)27-31-10-6-5-7-11-31)65-45(76)36(16-22-58)66-53(84)43(30(4)74)72-49(80)38(18-24-60)70-54(85)69-33-13-9-8-12-32(33)55/h5-13,28-30,34-43,73-74H,14-27,56-60H2,1-4H3,(H,61,83)(H,62,78)(H,63,75)(H,64,81)(H,65,76)(H,66,84)(H,67,82)(H,68,77)(H,71,79)(H,72,80)(H2,69,70,85)/t29-,30-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1

InChIKey

OINMSSZOBLWDTB-SHGLBBHXSA-N

Compound name

(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide

Related CIDs

• CID 52918383