General Information of the Compound
| Compound ID |
CP0404190
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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 |
C85H146N28O19
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| Molecular Weight |
1864.28
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| Canonical SMILES |
CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)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)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C85H146N28O19/c1-7-85(6,81(132)111-67(47(4)115)79(130)104-55(29-19-35-98-84(93)94)69(120)102-56(31-32-65(86)117)72(123)101-53(27-17-33-96-82(89)90)70(121)105-57(68(88)119)38-49-21-11-8-12-22-49)112-77(128)58(37-46(2)3)106-76(127)62(42-66(87)118)110-74(125)60(40-51-25-15-10-16-26-51)107-73(124)59(39-50-23-13-9-14-24-50)108-75(126)61(41-52-43-95-45-99-52)109-71(122)54(28-18-34-97-83(91)92)103-78(129)64-30-20-36-113(64)80(131)63(44-114)100-48(5)116/h43,45-47,49-51,53-64,67,114-115H,7-42,44H2,1-6H3,(H2,86,117)(H2,87,118)(H2,88,119)(H,95,99)(H,100,116)(H,101,123)(H,102,120)(H,103,129)(H,104,130)(H,105,121)(H,106,127)(H,107,124)(H,108,126)(H,109,122)(H,110,125)(H,111,132)(H,112,128)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t47-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,67+,85-/m1/s1
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| InChIKey |
HOXJALLOIZYNAG-KJYGRYRSSA-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