General Information of the Compound
| Compound ID |
CP0557304
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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]-2-methylbutanoyl]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 |
C81H137N25O19
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| Molecular Weight |
1765.143
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)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/C81H137N25O19/c1-9-80(7,104-70(119)56(41-48-24-15-12-16-25-48)99-67(116)55(42-49-32-37-90-38-33-49)100-76(125)81(8,10-2)105-71(120)59-29-21-39-106(59)73(122)58(44-107)93-46(4)109)75(124)101-57(43-61(84)111)68(117)95-52(26-17-18-34-82)69(118)103-79(5,6)74(123)102-62(45(3)108)72(121)97-51(28-20-36-92-78(88)89)64(113)96-53(30-31-60(83)110)66(115)94-50(27-19-35-91-77(86)87)65(114)98-54(63(85)112)40-47-22-13-11-14-23-47/h32-33,37-38,45,47-48,50-59,62,107-108H,9-31,34-36,39-44,82H2,1-8H3,(H2,83,110)(H2,84,111)(H2,85,112)(H,93,109)(H,94,115)(H,95,117)(H,96,113)(H,97,121)(H,98,114)(H,99,116)(H,100,125)(H,101,124)(H,102,123)(H,103,118)(H,104,119)(H,105,120)(H4,86,87,91)(H4,88,89,92)/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+,80+,81+/m1/s1
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| InChIKey |
NHGRKXZHKYIRDE-KWOGAXPASA-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