General Information of the Compound
| Compound ID |
CP0512411
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-cyclohexylpropanoic acid
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| Structure |
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| Formula |
C68H110N18O19
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| Molecular Weight |
1483.735
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| Canonical SMILES |
CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(O)=O
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| InChI |
InChI=1S/C68H110N18O19/c1-68(2,3)57(62(101)78-48(65(104)105)35-41-12-5-4-6-13-41)80-58(97)47(34-42-18-20-44(87)21-19-42)77-59(98)49-16-10-26-85(49)64(103)46(15-9-25-74-66(70)71)76-61(100)56(43-22-28-84(29-23-43)67(72)73)79-60(99)50-17-11-27-86(50)63(102)45(14-7-8-24-69)75-51(88)36-82(38-53(91)92)32-30-81(37-52(89)90)31-33-83(39-54(93)94)40-55(95)96/h18-21,41,43,45-50,56-57,87H,4-17,22-40,69H2,1-3H3,(H3,72,73)(H,75,88)(H,76,100)(H,77,98)(H,78,101)(H,79,99)(H,80,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,104,105)(H4,70,71,74)/t45-,46-,47-,48-,49-,50-,56-,57+/m0/s1
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| InChIKey |
NJVDNRQYQPJWIL-JQAJUVCKSA-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