General Information of the Compound
| Compound ID |
CP0358131
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C68H106N20O14
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| Molecular Weight |
1427.722
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C68H106N20O14/c1-7-8-21-43(69)57(93)86-55(39(6)90)66(102)88-30-17-26-52(88)63(99)83-48(32-40-18-10-9-11-19-40)60(96)82-49(33-41-34-77-44-22-13-12-20-42(41)44)61(97)79-45(23-14-27-75-67(71)72)58(94)78-35-53(91)85-54(38(4)5)64(100)84-50(36-89)62(98)81-47(31-37(2)3)59(95)80-46(24-15-28-76-68(73)74)65(101)87-29-16-25-51(87)56(70)92/h9-13,18-20,22,34,37-39,43,45-52,54-55,77,89-90H,7-8,14-17,21,23-33,35-36,69H2,1-6H3,(H2,70,92)(H,78,94)(H,79,97)(H,80,95)(H,81,98)(H,82,96)(H,83,99)(H,84,100)(H,85,91)(H,86,93)(H4,71,72,75)(H4,73,74,76)/t39-,43+,45+,46+,47+,48+,49+,50+,51+,52+,54+,55+/m1/s1
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| InChIKey |
TUGYOGBZGAHECE-LESFOWARSA-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