General Information of the Compound
| Compound ID |
CP0509525
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C62H99N15O15
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| Molecular Weight |
1294.564
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
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| InChI |
InChI=1S/C62H99N15O15/c1-9-35(3)50(59(90)64-7)74-53(84)41(24-17-27-66-62(63)65-8)70-56(87)44(32-49(81)82)72-60(91)51(36(4)10-2)75-58(89)46-25-18-28-76(46)48(80)33-67-52(83)37(5)68-54(85)43(31-40-22-15-12-16-23-40)71-57(88)47-26-19-29-77(47)61(92)45(34-78)73-55(86)42(69-38(6)79)30-39-20-13-11-14-21-39/h11,13-14,20-21,35-37,40-47,50-51,78H,9-10,12,15-19,22-34H2,1-8H3,(H,64,90)(H,67,83)(H,68,85)(H,69,79)(H,70,87)(H,71,88)(H,72,91)(H,73,86)(H,74,84)(H,75,89)(H,81,82)(H3,63,65,66)/t35-,36-,37+,41-,42+,43-,44-,45-,46-,47+,50-,51-/m0/s1
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| InChIKey |
GNAYRYKYYTYEBI-UCQVDSIGSA-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