General Information of the Compound
| Compound ID |
CP0460054
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxybutylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]pentanediimidic acid
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| Synonyms |
F-G-G-F-T-G-A-R-K-S-A-R-K-L-Aib-N-Q-CONH2
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| Structure |
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| Formula |
C80H132N28O21
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| Molecular Weight |
1822.111
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| Canonical SMILES |
CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C80H132N28O21/c1-7-49(69(120)106-57(37-60(85)112)75(126)100-50(65(86)116)28-29-59(84)111)99-74(125)55(34-42(2)3)105-72(123)51(24-14-16-30-81)103-71(122)54(27-19-33-92-80(89)90)102-67(118)44(5)97-77(128)58(41-109)107-73(124)52(25-15-17-31-82)104-70(121)53(26-18-32-91-79(87)88)101-66(117)43(4)96-62(114)40-95-78(129)64(45(6)110)108-76(127)56(36-47-22-12-9-13-23-47)98-63(115)39-93-61(113)38-94-68(119)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-58,64,109-110H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,129)(H,96,114)(H,97,128)(H,98,115)(H,99,125)(H,100,126)(H,101,117)(H,102,118)(H,103,122)(H,104,121)(H,105,123)(H,106,120)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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| InChIKey |
FNRHKDQQWGJCOM-KMOVSZGYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound