Tecemotide

Structural Information

Molecular Formula

C₁₂₄H₂₀₃N₃₃O₃₈

SMILES

CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N

InChI

InChI=1S/C124H203N33O38/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-45-90(165)129-46-27-26-36-77(102(174)133-60-94(170)171)141-110(182)87-42-33-52-155(87)123(195)89-44-35-54-157(89)120(192)70(8)139-114(186)97(72(10)162)149-106(178)81(62-159)140-91(166)58-132-107(179)83-38-29-48-151(83)118(190)68(6)137-109(181)84-39-31-50-153(84)121(193)78(37-28-47-130-124(126)127)142-115(187)98(73(11)163)148-104(176)80(56-93(168)169)144-111(183)86-41-30-49-152(86)117(189)67(5)136-105(177)82(63-160)145-116(188)99(74(12)164)150-112(184)95(65(2)3)146-92(167)59-131-103(175)79(55-75-57-128-64-134-75)143-100(172)66(4)135-108(180)85-40-32-51-154(85)122(194)88-43-34-53-156(88)119(191)69(7)138-113(185)96(71(9)161)147-101(173)76(125)61-158/h57,64-74,76-89,95-99,158-164H,13-56,58-63,125H2,1-12H3,(H,128,134)(H,129,165)(H,131,175)(H,132,179)(H,133,174)(H,135,180)(H,136,177)(H,137,181)(H,138,185)(H,139,186)(H,140,166)(H,141,182)(H,142,187)(H,143,172)(H,144,183)(H,145,188)(H,146,167)(H,147,173)(H,148,176)(H,149,178)(H,150,184)(H,168,169)(H,170,171)(H4,126,127,130)/t66-,67-,68-,69-,70-,71+,72+,73+,74+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,95-,96-,97-,98-,99-/m0/s1

InChIKey

UMHMOGFSSCTSNY-XSJWQOAGSA-N

Compound name

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-(carboxymethylamino)-6-(hexadecanoylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16208013