[s8a]12p1

Structural Information

Molecular Formula

C₆₃H₁₀₀N₁₈O₁₇S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C63H100N18O17S2/c1-9-31(3)49(79-53(88)37(64)16-13-23-69-63(67)68)60(95)78-43(28-46(65)82)57(92)76-44(29-47(66)83)58(93)80-50(32(4)10-2)61(96)81-24-14-18-45(81)59(94)77-42(27-35-30-70-38-17-12-11-15-36(35)38)56(91)72-34(6)51(86)73-39(19-20-48(84)85)54(89)71-33(5)52(87)74-40(21-25-99-7)55(90)75-41(62(97)98)22-26-100-8/h11-12,15,17,30-34,37,39-45,49-50,70H,9-10,13-14,16,18-29,64H2,1-8H3,(H2,65,82)(H2,66,83)(H,71,89)(H,72,91)(H,73,86)(H,74,87)(H,75,90)(H,76,92)(H,77,94)(H,78,95)(H,79,88)(H,80,93)(H,84,85)(H,97,98)(H4,67,68,69)/t31-,32-,33-,34-,37-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1

InChIKey

XSRLLQMUGRDIRB-QZHNXJIVSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 5496470