General Information of the Compound
| Compound ID |
CP0425109
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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-thiophen-2-ylpropanoyl]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 |
C57H87N13O12S
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| Molecular Weight |
1178.469
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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](Cc1cccs1)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/C57H87N13O12S/c1-6-7-19-37(58)53(78)68-25-12-21-43(68)51(76)64-39(29-33(2)3)48(73)63-40(31-36-18-15-28-83-36)49(74)66-42(32-71)50(75)62-38(20-11-24-61-57(59)60)47(72)67-46(34(4)5)55(80)69-26-13-22-44(69)52(77)65-41(30-35-16-9-8-10-17-35)54(79)70-27-14-23-45(70)56(81)82/h8-10,15-18,28,33-34,37-46,71H,6-7,11-14,19-27,29-32,58H2,1-5H3,(H,62,75)(H,63,73)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,81,82)(H4,59,60,61)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
DWAUGTUMQWXTAF-AGVBWZICSA-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