Demeecashlpyk-nh2

Structural Information

Molecular Formula

C₆₅H₉₉N₁₇O₂₃S₂

SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C65H99N17O23S2/c1-32(2)24-45(65(105)82-22-7-9-48(82)64(104)78-43(25-34-10-12-36(84)13-11-34)60(100)72-38(53(68)93)8-5-6-21-66)79-61(101)44(26-35-28-69-31-70-35)77-62(102)46(29-83)80-54(94)33(3)71-63(103)47(30-106)81-58(98)41(16-19-51(89)90)74-57(97)40(15-18-50(87)88)75-59(99)42(20-23-107-4)76-56(96)39(14-17-49(85)86)73-55(95)37(67)27-52(91)92/h10-13,28,31-33,37-48,83-84,106H,5-9,14-27,29-30,66-67H2,1-4H3,(H2,68,93)(H,69,70)(H,71,103)(H,72,100)(H,73,95)(H,74,97)(H,75,99)(H,76,96)(H,77,102)(H,78,104)(H,79,101)(H,80,94)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

InChIKey

HXJIPICJEVOFSK-SXMDEZRESA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131472