General Information of the Compound
| Compound ID |
CP0452294
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| Compound Name |
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-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]hexanamide
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| Structure |
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| Formula |
C72H106N22O16
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| Molecular Weight |
1535.778
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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)CN)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/C72H106N22O16/c73-30-12-10-22-48(87-63(103)49(23-11-13-31-74)88-64(104)50(24-14-32-81-71(77)78)90-69(109)56(41-95)93-66(106)53(85-58(98)38-75)37-46-26-28-47(97)29-27-46)62(102)84-39-59(99)83-40-60(100)86-54(35-44-18-6-2-7-19-44)67(107)94-57(42-96)70(110)92-55(36-45-20-8-3-9-21-45)68(108)89-51(25-15-33-82-72(79)80)65(105)91-52(61(76)101)34-43-16-4-1-5-17-43/h1-9,16-21,26-29,48-57,95-97H,10-15,22-25,30-42,73-75H2,(H2,76,101)(H,83,99)(H,84,102)(H,85,98)(H,86,100)(H,87,103)(H,88,104)(H,89,108)(H,90,109)(H,91,105)(H,92,110)(H,93,106)(H,94,107)(H4,77,78,81)(H4,79,80,82)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
KUVCXHIEKAURFX-UHLSBEBOSA-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