General Information of the Compound
| Compound ID |
CP0366653
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| Compound Name |
(2R)-N-[(2S)-1-[[(2S)-4-amino-1-[[(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]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
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| Structure |
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| Formula |
C61H83N17O14
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| Molecular Weight |
1278.44
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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](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C61H83N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4-12,14-19,21-24,34,40-48,79-80H,13,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
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| InChIKey |
XTCYXPJXUFWIJE-BEYWZTISSA-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