General Information of the Compound
| Compound ID |
CP0393935
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pent-4-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C68H100N18O16
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| Molecular Weight |
1425.658
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C68H100N18O16/c1-6-9-21-45(65(99)86-31-16-25-53(86)64(98)82-49(67(101)102)33-40-19-11-10-12-20-40)79-62(96)51-23-14-29-84(51)55(89)36-73-56(90)42(17-7-2)76-60(94)48(34-41-35-71-38-74-41)81-61(95)50(37-87)83-59(93)47(32-39(4)5)80-57(91)43(18-8-3)77-63(97)52-24-15-30-85(52)66(100)46(22-13-28-72-68(69)70)78-58(92)44-26-27-54(88)75-44/h7-8,10-12,19-20,35,38-39,42-53,87H,2-3,6,9,13-18,21-34,36-37H2,1,4-5H3,(H,71,74)(H,73,90)(H,75,88)(H,76,94)(H,77,97)(H,78,92)(H,79,96)(H,80,91)(H,81,95)(H,82,98)(H,83,93)(H,101,102)(H4,69,70,72)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
NTRCEABNJFXTQT-PEWBXTNBSA-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