General Information of the Compound
| Compound ID |
CP0527402
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| Compound Name |
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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-(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]hexanamide
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| Structure |
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| Formula |
C70H103N21O15
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| Molecular Weight |
1478.726
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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](N)Cc1ccc(O)cc1)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/C70H103N21O15/c71-30-12-10-22-48(84-62(100)49(23-11-13-31-72)85-63(101)50(24-14-32-79-69(75)76)87-67(105)55(40-92)90-60(98)47(73)34-45-26-28-46(94)29-27-45)61(99)82-38-57(95)81-39-58(96)83-53(36-43-18-6-2-7-19-43)65(103)91-56(41-93)68(106)89-54(37-44-20-8-3-9-21-44)66(104)86-51(25-15-33-80-70(77)78)64(102)88-52(59(74)97)35-42-16-4-1-5-17-42/h1-9,16-21,26-29,47-56,92-94H,10-15,22-25,30-41,71-73H2,(H2,74,97)(H,81,95)(H,82,99)(H,83,96)(H,84,100)(H,85,101)(H,86,104)(H,87,105)(H,88,102)(H,89,106)(H,90,98)(H,91,103)(H4,75,76,79)(H4,77,78,80)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
IZXBKKCBCNQZLO-GXTUYBNASA-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