General Information of the Compound
| Compound ID |
CP0486102
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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-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]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 |
C82H140N28O19
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| Molecular Weight |
1822.199
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)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](CCCCN)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/C82H140N28O19/c1-7-82(6,109-72(124)57(41-48-22-12-9-13-23-48)105-69(121)56(42-49-31-37-93-38-32-49)104-67(119)51(26-17-35-95-79(89)90)101-73(125)60-28-19-39-110(60)75(127)59(44-111)97-46(3)113)77(129)106-58(43-62(85)115)70(122)99-53(24-14-15-33-83)71(123)108-81(4,5)76(128)107-63(45(2)112)74(126)102-52(27-18-36-96-80(91)92)65(117)100-54(29-30-61(84)114)68(120)98-50(25-16-34-94-78(87)88)66(118)103-55(64(86)116)40-47-20-10-8-11-21-47/h31-32,37-38,45,47-48,50-60,63,111-112H,7-30,33-36,39-44,83H2,1-6H3,(H2,84,114)(H2,85,115)(H2,86,116)(H,97,113)(H,98,120)(H,99,122)(H,100,117)(H,101,125)(H,102,126)(H,103,118)(H,104,119)(H,105,121)(H,106,129)(H,107,128)(H,108,123)(H,109,124)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+,82+/m1/s1
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| InChIKey |
WRVRXHDHGRAKCT-QMNFWDIPSA-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