General Information of the Compound
| Compound ID |
CP0483129
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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]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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 |
C81H138N28O20
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| Molecular Weight |
1824.171
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CO)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](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/C81H138N28O20/c1-43(112)63(75(127)100-51(26-16-32-94-80(89)90)65(117)98-52(28-29-61(82)114)68(120)97-49(24-14-30-92-78(85)86)66(118)101-53(64(84)116)34-45-18-8-5-9-19-45)107-77(129)81(3,4)108-73(125)58(40-110)106-72(124)57(38-62(83)115)105-70(122)55(36-47-22-12-7-13-23-47)102-69(121)54(35-46-20-10-6-11-21-46)103-71(123)56(37-48-39-91-42-95-48)104-67(119)50(25-15-31-93-79(87)88)99-74(126)60-27-17-33-109(60)76(128)59(41-111)96-44(2)113/h39,42-43,45-47,49-60,63,110-112H,5-38,40-41H2,1-4H3,(H2,82,114)(H2,83,115)(H2,84,116)(H,91,95)(H,96,113)(H,97,120)(H,98,117)(H,99,126)(H,100,127)(H,101,118)(H,102,121)(H,103,123)(H,104,119)(H,105,122)(H,106,124)(H,107,129)(H,108,125)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t43-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+/m1/s1
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| InChIKey |
FIKUTQQZLMZZAW-AGGMCKPSSA-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