General Information of the Compound
| Compound ID |
CP0486100
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[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]-2-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]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 |
C80H138N28O19
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| Molecular Weight |
1796.161
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| Canonical SMILES |
CC[C@](C)(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](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C80H138N28O19/c1-9-80(8,107-70(122)54(36-46-22-14-11-15-23-46)102-67(119)55(37-47-39-90-41-94-47)103-65(117)49(25-17-31-92-77(86)87)98-71(123)58-27-19-33-108(58)73(125)57(40-109)95-44(5)111)75(127)104-56(38-60(82)113)68(120)101-53(34-42(2)3)69(121)106-79(6,7)74(126)105-61(43(4)110)72(124)99-50(26-18-32-93-78(88)89)63(115)97-51(28-29-59(81)112)66(118)96-48(24-16-30-91-76(84)85)64(116)100-52(62(83)114)35-45-20-12-10-13-21-45/h39,41-43,45-46,48-58,61,109-110H,9-38,40H2,1-8H3,(H2,81,112)(H2,82,113)(H2,83,114)(H,90,94)(H,95,111)(H,96,118)(H,97,115)(H,98,123)(H,99,124)(H,100,116)(H,101,120)(H,102,119)(H,103,117)(H,104,127)(H,105,126)(H,106,121)(H,107,122)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80+/m1/s1
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| InChIKey |
NJZOKHKJUMWLNQ-VXHNHZJMSA-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