General Information of the Compound
| Compound ID |
CP0426217
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-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 |
C64H104N24O15
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| Molecular Weight |
1449.689
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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)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C64H104N24O15/c1-34(2)25-39(67)54(95)77-31-50(90)79-35(3)53(94)87-48(32-89)60(101)84-45(26-36-29-76-40-14-5-4-13-38(36)40)57(98)85-46(27-37-30-73-33-78-37)58(99)83-44(18-11-23-75-64(71)72)62(103)88-24-12-19-49(88)61(102)86-47(28-51(91)92)59(100)82-43(16-7-9-21-66)56(97)81-42(15-6-8-20-65)55(96)80-41(52(68)93)17-10-22-74-63(69)70/h4-5,13-14,29-30,33-35,39,41-49,76,89H,6-12,15-28,31-32,65-67H2,1-3H3,(H2,68,93)(H,73,78)(H,77,95)(H,79,90)(H,80,96)(H,81,97)(H,82,100)(H,83,99)(H,84,101)(H,85,98)(H,86,102)(H,87,94)(H,91,92)(H4,69,70,74)(H4,71,72,75)/t35-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
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| InChIKey |
LYCSSSDWYHYSKL-ATZFVZJKSA-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