General Information of the Compound
| Compound ID |
CP0489028
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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]-2,4-dimethylpentanoyl]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 |
C82H142N28O19
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| Molecular Weight |
1824.215
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(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)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/C82H142N28O19/c1-43(2)34-55(71(123)108-81(7,8)76(128)107-63(45(5)112)74(126)101-52(26-18-32-95-80(90)91)65(117)99-53(28-29-61(83)114)68(120)98-50(24-16-30-93-78(86)87)66(118)102-54(64(85)116)35-47-20-12-10-13-21-47)103-70(122)58(38-62(84)115)106-77(129)82(9,39-44(3)4)109-72(124)56(36-48-22-14-11-15-23-48)104-69(121)57(37-49-40-92-42-96-49)105-67(119)51(25-17-31-94-79(88)89)100-73(125)60-27-19-33-110(60)75(127)59(41-111)97-46(6)113/h40,42-45,47-48,50-60,63,111-112H,10-39,41H2,1-9H3,(H2,83,114)(H2,84,115)(H2,85,116)(H,92,96)(H,97,113)(H,98,120)(H,99,117)(H,100,125)(H,101,126)(H,102,118)(H,103,122)(H,104,121)(H,105,119)(H,106,129)(H,107,128)(H,108,123)(H,109,124)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,63+,82+/m1/s1
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| InChIKey |
ZQUQMAVXRZYHKP-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