General Information of the Compound
| Compound ID |
CP0462230
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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)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C60H95N15O15
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| Molecular Weight |
1266.51
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)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(N)=O
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| InChI |
InChI=1S/C60H95N15O15/c1-7-33(3)48(50(61)81)72-52(83)39(22-15-25-64-60(62)63)68-55(86)42(30-47(79)80)70-58(89)49(34(4)8-2)73-57(88)44-23-16-26-74(44)46(78)31-65-51(82)35(5)66-53(84)41(29-38-20-13-10-14-21-38)69-56(87)45-24-17-27-75(45)59(90)43(32-76)71-54(85)40(67-36(6)77)28-37-18-11-9-12-19-37/h9,11-12,18-19,33-35,38-45,48-49,76H,7-8,10,13-17,20-32H2,1-6H3,(H2,61,81)(H,65,82)(H,66,84)(H,67,77)(H,68,86)(H,69,87)(H,70,89)(H,71,85)(H,72,83)(H,73,88)(H,79,80)(H4,62,63,64)/t33-,34-,35+,39-,40+,41-,42-,43-,44-,45+,48-,49-/m0/s1
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| InChIKey |
ZHCCSHFOSVASQQ-KJZSJFIKSA-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