Rev backbone cyclic peptide 3

Structural Information

Molecular Formula

C₅₆H₁₀₅N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCNC(=O)CCC(=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/C56H105N31O13S/c1-29-43(93)81-32(11-4-21-74-53(63)64)48(98)85-36(14-7-24-77-56(69)70)50(100)87(26-8-25-71-39(89)17-18-40(90)79-30(9-2-19-72-51(59)60)45(95)84-35(44(94)78-29)15-16-38(57)88)27-41(91)80-31(10-3-20-73-52(61)62)46(96)82-33(12-5-22-75-54(65)66)47(97)83-34(13-6-23-76-55(67)68)49(99)86-37(28-101)42(58)92/h29-37,101H,2-28H2,1H3,(H2,57,88)(H2,58,92)(H,71,89)(H,78,94)(H,79,90)(H,80,91)(H,81,93)(H,82,96)(H,83,97)(H,84,95)(H,85,98)(H,86,99)(H4,59,60,72)(H4,61,62,73)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1

InChIKey

NDZMEYCHOYOUQE-IZROAPMXSA-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-3,6,9,12,15,21,24-heptaoxo-1,4,7,10,13,16,20-heptazacyclotetracos-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 49767939