General Information of the Compound
| Compound ID |
CP0565390
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1,3-thiazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
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| Formula |
C56H86N14O12S
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| Molecular Weight |
1179.457
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncs1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C56H86N14O12S/c1-6-7-17-36(57)52(78)68-23-12-19-42(68)50(76)64-38(26-32(2)3)47(73)63-39(28-35-29-60-31-83-35)48(74)66-41(30-71)49(75)62-37(18-11-22-61-56(58)59)46(72)67-45(33(4)5)54(80)69-24-13-20-43(69)51(77)65-40(27-34-15-9-8-10-16-34)53(79)70-25-14-21-44(70)55(81)82/h8-10,15-16,29,31-33,36-45,71H,6-7,11-14,17-28,30,57H2,1-5H3,(H,62,75)(H,63,73)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,81,82)(H4,58,59,61)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
MBZMQMRSUPDJDC-BQBSFLCNSA-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