General Information of the Compound
| Compound ID |
CP0366655
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
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| Structure |
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| Formula |
C61H79N15O12
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| Molecular Weight |
1214.396
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| Canonical SMILES |
CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
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| InChIKey |
IHHPKTVZOVMJHK-GWANQGRHSA-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