Ac-cys-phe-ala-tyr-ile-ala-arg-pro-leu-pro-arg-ala-his-ile-lys-glu-tyr-phe-tyr-thr-ser-ala-nh2

Structural Information

Molecular Formula

C₁₂₆H₁₈₄N₃₂O₃₀S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](C)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CS)NC(=O)C

InChI

InChI=1S/C126H184N32O30S/c1-13-67(5)100(154-113(177)91(59-78-38-44-82(163)45-39-78)146-105(169)71(9)139-110(174)88(56-75-27-17-15-18-28-75)151-117(181)96(64-189)141-74(12)161)120(184)140-72(10)104(168)145-87(33-24-52-135-126(131)132)123(187)157-53-25-35-98(157)119(183)152-94(55-66(3)4)124(188)158-54-26-34-97(158)118(182)143-85(32-23-51-134-125(129)130)107(171)138-70(8)106(170)147-93(61-80-62-133-65-136-80)115(179)155-101(68(6)14-2)121(185)144-84(31-21-22-50-127)108(172)142-86(48-49-99(165)166)109(173)148-90(58-77-36-42-81(162)43-37-77)112(176)149-89(57-76-29-19-16-20-30-76)111(175)150-92(60-79-40-46-83(164)47-41-79)114(178)156-102(73(11)160)122(186)153-95(63-159)116(180)137-69(7)103(128)167/h15-20,27-30,36-47,62,65-73,84-98,100-102,159-160,162-164,189H,13-14,21-26,31-35,48-61,63-64,127H2,1-12H3,(H2,128,167)(H,133,136)(H,137,180)(H,138,171)(H,139,174)(H,140,184)(H,141,161)(H,142,172)(H,143,182)(H,144,185)(H,145,168)(H,146,169)(H,147,170)(H,148,173)(H,149,176)(H,150,175)(H,151,181)(H,152,183)(H,153,186)(H,154,177)(H,155,179)(H,156,178)(H,165,166)(H4,129,130,134)(H4,131,132,135)/t67-,68-,69-,70-,71-,72-,73+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,100-,101-,102-/m0/s1

InChIKey

SLTMDMIUHDGISV-PWXWFIHISA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130708