General Information of the Compound
| Compound ID |
CP0438945
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-bromophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Structure |
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| Formula |
C61H99BrN22O15
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| Molecular Weight |
1460.506
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C61H99BrN22O15/c1-33(76-47(88)31-75-59(99)49(35(3)86)84-57(97)44(28-37-19-21-38(62)22-20-37)78-48(89)30-73-46(87)29-74-53(93)39(65)27-36-13-5-4-6-14-36)51(91)80-43(18-12-26-72-61(69)70)55(95)82-41(16-8-10-24-64)56(96)83-45(32-85)58(98)77-34(2)52(92)81-42(17-11-25-71-60(67)68)54(94)79-40(50(66)90)15-7-9-23-63/h4-6,13-14,19-22,33-35,39-45,49,85-86H,7-12,15-18,23-32,63-65H2,1-3H3,(H2,66,90)(H,73,87)(H,74,93)(H,75,99)(H,76,88)(H,77,98)(H,78,89)(H,79,94)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
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| InChIKey |
UNZBXPOQIUSTIB-QHYQKCGXSA-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