General Information of the Compound
| Compound ID |
CP0446183
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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-(trifluoromethyl)phenyl]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 |
C62H99F3N22O15
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| Molecular Weight |
1449.607
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)F)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/C62H99F3N22O15/c1-33(79-47(91)31-78-59(102)49(35(3)89)87-57(100)44(28-37-19-21-38(22-20-37)62(63,64)65)81-48(92)30-76-46(90)29-77-53(96)39(68)27-36-13-5-4-6-14-36)51(94)83-43(18-12-26-75-61(72)73)55(98)85-41(16-8-10-24-67)56(99)86-45(32-88)58(101)80-34(2)52(95)84-42(17-11-25-74-60(70)71)54(97)82-40(50(69)93)15-7-9-23-66/h4-6,13-14,19-22,33-35,39-45,49,88-89H,7-12,15-18,23-32,66-68H2,1-3H3,(H2,69,93)(H,76,90)(H,77,96)(H,78,102)(H,79,91)(H,80,101)(H,81,92)(H,82,97)(H,83,94)(H,84,95)(H,85,98)(H,86,99)(H,87,100)(H4,70,71,74)(H4,72,73,75)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
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| InChIKey |
GLDGRWBNRWZUQW-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