Allotrap

Structural Information

Molecular Formula

C₅₃H₉₀N₂₀O₁₆

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C53H90N20O16/c1-26(2)20-34(46(84)68-31(9-6-18-63-52(58)59)43(81)65-24-40(77)66-37(50(88)89)22-28-11-13-29(75)14-12-28)70-48(86)36(23-39(55)76)72-44(82)32(10-7-19-64-53(60)61)69-47(85)35(21-27(3)4)71-49(87)38(25-74)73-45(83)33(15-16-41(78)79)67-42(80)30(54)8-5-17-62-51(56)57/h11-14,26-27,30-38,74-75H,5-10,15-25,54H2,1-4H3,(H2,55,76)(H,65,81)(H,66,77)(H,67,80)(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,72,82)(H,73,83)(H,78,79)(H,88,89)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

InChIKey

KXASYRUYKYOKGG-IWLMWFOOSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 132929