General Information of the Compound
| Compound ID |
CP0119731
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
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| Structure |
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| Formula |
C68H108BrN23O16
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| Molecular Weight |
1583.661
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)N(CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
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| InChI |
InChI=1S/C68H108BrN23O16/c1-6-7-14-43(58(100)88-68(4,5)64(107)86-48(63(105)106)31-39-20-22-40(69)23-21-39)82-60(102)50-18-12-29-90(50)53(95)34-78-54(96)42(15-8-9-26-70)81-56(98)47(32-41-33-75-37-79-41)85-57(99)49(36-93)87-67(108)92(35-38(2)3)89-59(101)44(16-10-27-76-65(71)72)83-61(103)51-19-13-30-91(51)62(104)46(17-11-28-77-66(73)74)84-55(97)45-24-25-52(94)80-45/h20-23,33,37-38,42-51,93H,6-19,24-32,34-36,70H2,1-5H3,(H,75,79)(H,78,96)(H,80,94)(H,81,98)(H,82,102)(H,83,103)(H,84,97)(H,85,99)(H,86,107)(H,87,108)(H,88,100)(H,89,101)(H,105,106)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
VCTQNGVSTUNQHS-RJEWGMQKSA-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