General Information of the Compound
| Compound ID |
CP0543952
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-acetamido-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanamide
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| Structure |
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| Formula |
C65H107N23O16
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| Molecular Weight |
1466.716
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C65H107N23O16/c1-37(80-52(93)35-79-58(99)45(19-9-12-28-74-39(3)90)86-62(103)49(32-40-15-5-4-6-16-40)82-53(94)34-77-51(92)33-78-57(98)43(68)31-41-22-24-42(91)25-23-41)55(96)84-48(21-14-30-76-65(72)73)60(101)87-46(18-8-11-27-67)61(102)88-50(36-89)63(104)81-38(2)56(97)85-47(20-13-29-75-64(70)71)59(100)83-44(54(69)95)17-7-10-26-66/h4-6,15-16,22-25,37-38,43-50,89,91H,7-14,17-21,26-36,66-68H2,1-3H3,(H2,69,95)(H,74,90)(H,77,92)(H,78,98)(H,79,99)(H,80,93)(H,81,104)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,86,103)(H,87,101)(H,88,102)(H4,70,71,75)(H4,72,73,76)/t37-,38-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
YCMWUDPSKRFXOP-MJBCETAPSA-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