General Information of the Compound
| Compound ID |
CP0429933
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylpropanoyl]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 |
C80H138N28O19
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| Molecular Weight |
1796.161
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(C)(C)NC(=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/C80H138N28O19/c1-43(110)60(71(124)99-49(26-18-34-93-76(87)88)62(115)98-52(28-29-58(82)112)65(118)96-48(25-17-33-92-75(85)86)63(116)100-53(61(84)114)38-45-20-11-9-12-21-45)105-74(127)80(7,8)106-68(121)51(24-15-16-32-81)97-67(120)56(41-59(83)113)104-73(126)79(5,6)107-69(122)55(39-46-22-13-10-14-23-46)102-66(119)54(40-47-30-36-91-37-31-47)101-64(117)50(27-19-35-94-77(89)90)103-72(125)78(3,4)108-70(123)57(42-109)95-44(2)111/h30-31,36-37,43,45-46,48-57,60,109-110H,9-29,32-35,38-42,81H2,1-8H3,(H2,82,112)(H2,83,113)(H2,84,114)(H,95,111)(H,96,118)(H,97,120)(H,98,115)(H,99,124)(H,100,116)(H,101,117)(H,102,119)(H,103,125)(H,104,126)(H,105,127)(H,106,121)(H,107,122)(H,108,123)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,60+/m1/s1
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| InChIKey |
NJUJEVZJUGOZRU-ITDFWPEPSA-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