General Information of the Compound
| Compound ID |
CP0432703
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| Compound Name |
(2S)-2-[[(2S)-1-[(6S,9S,11Z,14S,17S)-6-(4-aminobutyl)-9-[[(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]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,16-tetraoxo-1,4,7,15-tetrazabicyclo[15.3.0]icos-11-ene-14-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C66H102N20O16
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| Molecular Weight |
1431.666
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| Canonical SMILES |
CC(C)C[C@H](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)N[C@@H](CO)C(=O)N[C@H]1C\C=C/C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C66H102N20O16/c1-37(2)33-45(81-55(92)41(20-10-28-72-65(68)69)78-60(97)49-23-13-31-85(49)63(100)44(21-11-29-73-66(70)71)79-56(93)42-25-26-51(88)75-42)57(94)83-47(36-87)58(95)77-40-17-6-7-19-43(62(99)86-32-14-24-50(86)61(98)82-46(64(101)102)34-38-15-4-3-5-16-38)80-59(96)48-22-12-30-84(48)52(89)35-74-53(90)39(76-54(40)91)18-8-9-27-67/h3-7,15-16,37,39-50,87H,8-14,17-36,67H2,1-2H3,(H,74,90)(H,75,88)(H,76,91)(H,77,95)(H,78,97)(H,79,93)(H,80,96)(H,81,92)(H,82,98)(H,83,94)(H,101,102)(H4,68,69,72)(H4,70,71,73)/b7-6-/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
ZVGVXZWSFZQQFB-RMFAVBQBSA-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