General Information of the Compound
| Compound ID |
CP0513210
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| Compound Name |
(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanediamide
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| Structure |
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| Formula |
C76H112N24O18
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| Molecular Weight |
1649.882
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C76H112N24O18/c77-30-12-10-22-50(93-67(111)51(23-11-13-31-78)94-68(112)52(24-14-32-86-75(82)83)96-73(117)58(42-101)99-71(115)56(37-47-26-28-48(103)29-27-47)92-63(107)41-89-65(109)49(79)38-60(80)104)66(110)90-39-61(105)88-40-62(106)91-55(35-45-18-6-2-7-19-45)70(114)100-59(43-102)74(118)98-57(36-46-20-8-3-9-21-46)72(116)95-53(25-15-33-87-76(84)85)69(113)97-54(64(81)108)34-44-16-4-1-5-17-44/h1-9,16-21,26-29,49-59,101-103H,10-15,22-25,30-43,77-79H2,(H2,80,104)(H2,81,108)(H,88,105)(H,89,109)(H,90,110)(H,91,106)(H,92,107)(H,93,111)(H,94,112)(H,95,116)(H,96,117)(H,97,113)(H,98,118)(H,99,115)(H,100,114)(H4,82,83,86)(H4,84,85,87)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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| InChIKey |
YXIBPCFXEKRZIM-HAQFKNNNSA-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