General Information of the Compound
| Compound ID |
CP0562815
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
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| Formula |
C54H88N14O12
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| Molecular Weight |
1125.384
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C54H88N14O12/c1-6-7-17-34(56)50(76)66-25-12-19-40(66)48(74)62-37(28-31(2)3)46(72)61-36(22-23-55)44(70)64-39(30-69)47(73)60-35(18-11-24-59-54(57)58)45(71)65-43(32(4)5)52(78)67-26-13-20-41(67)49(75)63-38(29-33-15-9-8-10-16-33)51(77)68-27-14-21-42(68)53(79)80/h8-10,15-16,31-32,34-43,69H,6-7,11-14,17-30,55-56H2,1-5H3,(H,60,73)(H,61,72)(H,62,74)(H,63,75)(H,64,70)(H,65,71)(H,79,80)(H4,57,58,59)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
JQOZXZBTNUFTSN-IJXJCFDCSA-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