General Information of the Compound
| Compound ID |
CP0493959
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[benzyl(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C49H63N11O8
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| Molecular Weight |
934.112
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| Canonical SMILES |
CCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
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| InChI |
InChI=1S/C49H63N11O8/c1-2-60(31-36-22-13-6-14-23-36)48(68)40(28-35-20-11-5-12-21-35)58-44(64)37(24-15-25-53-49(51)52)56-46(66)39(27-34-18-9-4-10-19-34)57-47(67)41(32-61)59-45(65)38(26-33-16-7-3-8-17-33)55-43(63)30-54-42(62)29-50/h3-14,16-23,37-41,61H,2,15,24-32,50H2,1H3,(H,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H4,51,52,53)/t37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
VUDVXJKYZGQRLZ-LSLOANPCSA-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