General Information of the Compound
| Compound ID |
CP0432706
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,8Z,11S,14S,17S)-6-amino-3,14-bis[3-(diaminomethylideneamino)propyl]-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C67H104N22O15
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| Molecular Weight |
1457.708
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H]1C\C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C67H104N22O15/c1-2-3-19-45(63(101)89-32-15-26-52(89)62(100)85-48(65(103)104)33-39-16-5-4-6-17-39)83-60(98)50-24-13-30-87(50)53(91)36-77-55(93)42(21-9-10-27-68)79-58(96)47(34-40-35-74-38-78-40)84-59(97)49(37-90)86-57(95)43-20-8-7-18-41(69)54(92)82-46(23-12-29-76-67(72)73)64(102)88-31-14-25-51(88)61(99)81-44(56(94)80-43)22-11-28-75-66(70)71/h4-8,16-17,35,38,41-52,90H,2-3,9-15,18-34,36-37,68-69H2,1H3,(H,74,78)(H,77,93)(H,79,96)(H,80,94)(H,81,99)(H,82,92)(H,83,98)(H,84,97)(H,85,100)(H,86,95)(H,103,104)(H4,70,71,75)(H4,72,73,76)/b8-7-/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
PMEGRJGJNGWVMH-SMTGLJCTSA-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