General Information of the Compound
| Compound ID |
CP0523170
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C81H134N26O16
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| Molecular Weight |
1728.129
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C81H134N26O16/c1-45(2)37-57(75(121)107-81(4,5)77(123)106-64(46(3)108)76(122)99-54(31-20-36-94-80(89)90)67(113)98-55(32-33-62(82)109)70(116)97-53(30-19-35-93-79(87)88)68(114)100-56(65(84)111)38-47-21-10-6-11-22-47)101-74(120)61(42-63(83)110)105-72(118)59(40-49-25-14-8-15-26-49)102-71(117)58(39-48-23-12-7-13-24-48)103-73(119)60(41-51-43-91-44-95-51)104-69(115)52(29-18-34-92-78(85)86)96-66(112)50-27-16-9-17-28-50/h9,16-17,27-28,43-49,52-61,64,108H,6-8,10-15,18-26,29-42H2,1-5H3,(H2,82,109)(H2,83,110)(H2,84,111)(H,91,95)(H,96,112)(H,97,116)(H,98,113)(H,99,122)(H,100,114)(H,101,120)(H,102,117)(H,103,119)(H,104,115)(H,105,118)(H,106,123)(H,107,121)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t46-,52+,53+,54+,55+,56?,57+,58?,59?,60+,61+,64+/m1/s1
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| InChIKey |
WRGBEYNJXNFSHM-UYRCSWMVSA-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