[n4a]12p1

Structural Information

Molecular Formula

C₆₂H₉₉N₁₇O₁₇S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)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](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/C62H99N17O17S2/c1-9-31(3)48(77-52(86)37(63)16-13-23-67-62(65)66)59(93)75-43(28-46(64)81)55(89)70-34(6)51(85)78-49(32(4)10-2)60(94)79-24-14-18-45(79)58(92)74-42(27-35-29-68-38-17-12-11-15-36(35)38)56(90)76-44(30-80)57(91)72-39(19-20-47(82)83)53(87)69-33(5)50(84)71-40(21-25-97-7)54(88)73-41(61(95)96)22-26-98-8/h11-12,15,17,29,31-34,37,39-45,48-49,68,80H,9-10,13-14,16,18-28,30,63H2,1-8H3,(H2,64,81)(H,69,87)(H,70,89)(H,71,84)(H,72,91)(H,73,88)(H,74,92)(H,75,93)(H,76,90)(H,77,86)(H,78,85)(H,82,83)(H,95,96)(H4,65,66,67)/t31-,32-,33-,34-,37-,39-,40-,41-,42-,43-,44-,45-,48-,49-/m0/s1

InChIKey

SXVCZWFXEJEGMB-GRCBEQODSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]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 5496468