Rev backbone cyclic peptide 5

Structural Information

Molecular Formula

C₅₇H₁₀₇N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N)CCCN=C(N)N)CCCN=C(N)N

InChI

InChI=1S/C57H107N31O13S/c1-30-44(94)82-33(12-5-22-75-54(64)65)49(99)86-37(15-8-25-78-57(70)71)51(101)88(27-9-26-72-40(90)16-2-17-41(91)80-31(10-3-20-73-52(60)61)46(96)85-36(45(95)79-30)18-19-39(58)89)28-42(92)81-32(11-4-21-74-53(62)63)47(97)83-34(13-6-23-76-55(66)67)48(98)84-35(14-7-24-77-56(68)69)50(100)87-38(29-102)43(59)93/h30-38,102H,2-29H2,1H3,(H2,58,89)(H2,59,93)(H,72,90)(H,79,95)(H,80,91)(H,81,92)(H,82,94)(H,83,97)(H,84,98)(H,85,96)(H,86,99)(H,87,100)(H4,60,61,73)(H4,62,63,74)(H4,64,65,75)(H4,66,67,76)(H4,68,69,77)(H4,70,71,78)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

InChIKey

YDCLLKSCUCZFAT-IWLMWFOOSA-N

Compound name

(2S)-2-[[2-[(2S,5S,8S,11S,14S)-5-(3-amino-3-oxopropyl)-2,11,14-tris[3-(diaminomethylideneamino)propyl]-8-methyl-3,6,9,12,15,21,25-heptaoxo-1,4,7,10,13,16,20-heptazacyclopentacos-16-yl]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 49767941