General Information of the Compound
| Compound ID |
CP0512526
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| Compound Name |
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]cyclopentane-1-carboxamide
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| Formula |
C64H104N22O15
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| Molecular Weight |
1421.675
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)NC1(CCCC1)C(=O)N[C@@H](CCCNC(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](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C64H104N22O15/c1-37(53(93)81-44(23-15-29-73-62(69)70)55(95)80-42(52(68)92)21-9-13-27-65)78-59(99)47(36-87)83-56(96)43(22-10-14-28-66)82-57(97)45(24-16-30-74-63(71)72)84-61(101)64(25-11-12-26-64)86-50(91)35-77-60(100)51(38(2)88)85-58(98)46(32-40-19-7-4-8-20-40)79-49(90)34-75-48(89)33-76-54(94)41(67)31-39-17-5-3-6-18-39/h3-8,17-20,37-38,41-47,51,87-88H,9-16,21-36,65-67H2,1-2H3,(H2,68,92)(H,75,89)(H,76,94)(H,77,100)(H,78,99)(H,79,90)(H,80,95)(H,81,93)(H,82,97)(H,83,96)(H,84,101)(H,85,98)(H,86,91)(H4,69,70,73)(H4,71,72,74)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
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| InChIKey |
ACBLEBPTKPTLGD-USQLSARZSA-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