General Information of the Compound
| Compound ID |
CP0543954
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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)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-methoxyphenyl)propanoyl]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 |
C67H104N22O16
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| Molecular Weight |
1473.707
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C)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)cc1
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| InChI |
InChI=1S/C67H104N22O16/c1-38(81-54(93)36-80-60(99)50(33-42-21-25-44(105-3)26-22-42)88-64(103)51(32-40-13-5-4-6-14-40)83-55(94)35-78-53(92)34-79-59(98)45(70)31-41-19-23-43(91)24-20-41)57(96)85-49(18-12-30-77-67(74)75)62(101)87-47(16-8-10-28-69)63(102)89-52(37-90)65(104)82-39(2)58(97)86-48(17-11-29-76-66(72)73)61(100)84-46(56(71)95)15-7-9-27-68/h4-6,13-14,19-26,38-39,45-52,90-91H,7-12,15-18,27-37,68-70H2,1-3H3,(H2,71,95)(H,78,92)(H,79,98)(H,80,99)(H,81,93)(H,82,104)(H,83,94)(H,84,100)(H,85,96)(H,86,97)(H,87,101)(H,88,103)(H,89,102)(H4,72,73,76)(H4,74,75,77)/t38-,39-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
SMEFOBTUNWHHRZ-VUCGMCGPSA-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