Tertomotide [inn]

Structural Information

Molecular Formula

C₈₅H₁₄₆N₂₆O₂₁

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C85H146N26O21/c1-12-47(8)65(81(130)111-38-22-30-63(111)78(127)102-56(82(131)132)25-16-17-33-86)108-75(124)60(42-51-23-14-13-15-24-51)106-71(120)53(26-18-34-94-83(88)89)99-72(121)58(40-45(4)5)104-70(119)54(27-19-35-95-84(90)91)100-76(125)61(43-112)107-79(128)66(50(11)113)109-74(123)59(41-46(6)7)105-73(122)57(39-44(2)3)103-68(117)49(10)98-77(126)62-29-21-37-110(62)80(129)55(28-20-36-96-85(92)93)101-67(116)48(9)97-69(118)52(87)31-32-64(114)115/h13-15,23-24,44-50,52-63,65-66,112-113H,12,16-22,25-43,86-87H2,1-11H3,(H,97,118)(H,98,126)(H,99,121)(H,100,125)(H,101,116)(H,102,127)(H,103,117)(H,104,119)(H,105,122)(H,106,120)(H,107,128)(H,108,124)(H,109,123)(H,114,115)(H,131,132)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96)/t47-,48-,49-,50+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-/m0/s1

InChIKey

WZJRQXZSYQYFJV-QAXVQDKQSA-N

Compound name

(2S)-6-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

Related CIDs

• CID 56843375
• CID 154731585