[i5a]12p1

Structural Information

Molecular Formula

C₆₀H₉₄N₁₈O₁₈S₂

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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)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/C60H94N18O18S2/c1-7-29(2)47(77-49(85)34(61)13-10-20-66-60(64)65)57(93)75-41(26-45(63)81)54(90)73-40(25-44(62)80)52(88)69-31(4)58(94)78-21-11-15-43(78)56(92)74-39(24-32-27-67-35-14-9-8-12-33(32)35)53(89)76-42(28-79)55(91)71-36(16-17-46(82)83)50(86)68-30(3)48(84)70-37(18-22-97-5)51(87)72-38(59(95)96)19-23-98-6/h8-9,12,14,27,29-31,34,36-43,47,67,79H,7,10-11,13,15-26,28,61H2,1-6H3,(H2,62,80)(H2,63,81)(H,68,86)(H,69,88)(H,70,84)(H,71,91)(H,72,87)(H,73,90)(H,74,92)(H,75,93)(H,76,89)(H,77,85)(H,82,83)(H,95,96)(H4,64,65,66)/t29-,30-,31-,34-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1

InChIKey

MVLSQOLTMFIUCJ-XTGFFWJTSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-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]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]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 516478
• CID 516535