General Information of the Compound
| Compound ID |
CP0499915
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C46H63N11O7
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| Molecular Weight |
882.08
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| Canonical SMILES |
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)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/C46H63N11O7/c47-28-39(58)52-29-40(59)53-36(25-31-16-7-2-8-17-31)43(62)56-38(27-33-20-11-4-12-21-33)45(64)57-37(26-32-18-9-3-10-19-32)44(63)54-34(22-13-23-51-46(49)50)42(61)55-35(41(48)60)24-30-14-5-1-6-15-30/h1-3,5-10,14-19,33-38H,4,11-13,20-29,47H2,(H2,48,60)(H,52,58)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,49,50,51)/t34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
ISSQILKWQLKUBS-LQWITFIISA-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