General Information of the Compound
| Compound ID |
CP0466534
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| Compound Name |
(2S)-5-amino-2-[[(2S)-4-amino-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-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
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| Synonyms |
F-G-G-F-T-G-A-R-K-S-Aib-R-K-L-A-N-Q-COOH
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| Structure |
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| Formula |
C80H131N27O22
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| Molecular Weight |
1823.095
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| Canonical SMILES |
CC[C@H](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](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
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| InChI |
InChI=1S/C80H131N27O22/c1-7-49(68(118)100-53(27-19-33-91-80(88)89)70(120)101-50(24-14-16-30-81)71(121)105-55(34-42(2)3)73(123)96-44(5)66(116)104-57(37-60(85)111)74(124)103-54(78(128)129)28-29-59(84)110)98-76(126)58(41-108)106-72(122)51(25-15-17-31-82)102-69(119)52(26-18-32-90-79(86)87)99-65(115)43(4)95-62(113)40-94-77(127)64(45(6)109)107-75(125)56(36-47-22-12-9-13-23-47)97-63(114)39-92-61(112)38-93-67(117)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-58,64,108-109H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,110)(H2,85,111)(H,92,112)(H,93,117)(H,94,127)(H,95,113)(H,96,123)(H,97,114)(H,98,126)(H,99,115)(H,100,118)(H,101,120)(H,102,119)(H,103,124)(H,104,116)(H,105,121)(H,106,122)(H,107,125)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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| InChIKey |
FBSIFFHLVXSJIC-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