General Information of the Compound
| Compound ID |
CP0541686
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanamide
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| Structure |
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| Formula |
C60H88N14O10
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| Molecular Weight |
1165.452
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)N(C)C(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C60H88N14O10/c1-8-9-21-45(53(78)70-48(33-40-34-66-43-22-14-13-20-42(40)43)55(80)67-44(52(62)77)23-15-16-29-61)68-58(83)50(35(2)3)73-59(84)51(36(4)5)72-56(81)47(32-39-25-27-41(76)28-26-39)69-54(79)46(31-38-18-11-10-12-19-38)71-57(82)49(74(7)37(6)75)24-17-30-65-60(63)64/h10-14,18-20,22,25-28,34-36,44-51,66,76H,8-9,15-17,21,23-24,29-33,61H2,1-7H3,(H2,62,77)(H,67,80)(H,68,83)(H,69,79)(H,70,78)(H,71,82)(H,72,81)(H,73,84)(H4,63,64,65)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
MLZQNNDQWVROFC-HTSIWFDASA-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