General Information of the Compound
| Compound ID |
CP0540667
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-3-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C67H109N21O18
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| Molecular Weight |
1496.738
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C67H109N21O18/c1-39(2)30-44(70)59(96)78-36-55(91)80-40(3)58(95)87-52(37-89)64(101)84-49(31-41-34-77-45-13-5-4-12-43(41)45)61(98)85-50(32-42-35-74-38-79-42)62(99)83-48(16-10-21-76-67(72)73)66(103)88-23-11-17-53(88)65(102)86-51(33-56(92)93)63(100)82-47(15-7-9-20-69)60(97)75-22-25-105-27-29-106-28-26-104-24-18-54(90)81-46(57(71)94)14-6-8-19-68/h4-5,12-13,34-35,38-40,44,46-53,77,89H,6-11,14-33,36-37,68-70H2,1-3H3,(H2,71,94)(H,74,79)(H,75,97)(H,78,96)(H,80,91)(H,81,90)(H,82,100)(H,83,99)(H,84,101)(H,85,98)(H,86,102)(H,87,95)(H,92,93)(H4,72,73,76)/t40-,44-,46+,47-,48-,49-,50-,51-,52-,53-/m1/s1
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| InChIKey |
CHDZXKMHXFXXIJ-FYLMTQHESA-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