General Information of the Compound
| Compound ID |
CP0478384
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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-hydroxypropanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]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 |
C81H142N26O20
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| Molecular Weight |
1800.189
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)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/C81H142N26O20/c1-43(2)36-54(73(123)106-81(5,6)77(127)105-63(44(3)110)75(125)98-51(28-18-34-93-80(89)90)65(115)96-52(30-31-61(82)112)68(118)95-49(26-16-32-91-78(85)86)66(116)99-53(64(84)114)37-46-20-10-7-11-21-46)100-71(121)57(40-62(83)113)103-70(120)55(38-47-22-12-8-13-23-47)101-69(119)56(39-48-24-14-9-15-25-48)102-72(122)58(41-108)104-67(117)50(27-17-33-92-79(87)88)97-74(124)60-29-19-35-107(60)76(126)59(42-109)94-45(4)111/h43-44,46-60,63,108-110H,7-42H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H,94,111)(H,95,118)(H,96,115)(H,97,124)(H,98,125)(H,99,116)(H,100,121)(H,101,119)(H,102,122)(H,103,120)(H,104,117)(H,105,127)(H,106,123)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+/m1/s1
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| InChIKey |
IRVOQCQZFGTIBR-CYJDWLSBSA-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