(4s)-4-[[(2r)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s,3r)-1-[[(2s)-1-[[(2s)-1-[[2-[[(2r)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula

C₇₇H₁₂₀N₂₂O₂₂S₂

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)C)O

InChI

InChI=1S/C77H120N22O22S2/c1-35(2)24-50(71(115)91-48(18-22-59(80)104)69(113)93-52(26-37(5)6)74(118)99-63(40(10)100)77(121)98-62(38(7)8)76(120)97-53(27-42-29-83-45-15-13-12-14-44(42)45)66(110)84-31-60(105)88-55(32-122)64(81)108)94-72(116)51(25-36(3)4)95-73(117)54(28-43-30-82-34-85-43)96-70(114)47(17-21-58(79)103)90-68(112)46(16-20-57(78)102)89-65(109)39(9)86-67(111)49(19-23-61(106)107)92-75(119)56(33-123)87-41(11)101/h12-15,29-30,34-40,46-56,62-63,83,100,122-123H,16-28,31-33H2,1-11H3,(H2,78,102)(H2,79,103)(H2,80,104)(H2,81,108)(H,82,85)(H,84,110)(H,86,111)(H,87,101)(H,88,105)(H,89,109)(H,90,112)(H,91,115)(H,92,119)(H,93,113)(H,94,116)(H,95,117)(H,96,114)(H,97,120)(H,98,121)(H,99,118)(H,106,107)/t39-,40+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-/m0/s1

InChIKey

NEBQVVDNKDOMJF-NYHRHNFRSA-N

Compound name

(4S)-4-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16197408