General Information of the Compound
| Compound ID |
CP0558159
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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-naphthalen-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 |
C63H91N13O12
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| Molecular Weight |
1222.5
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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](Cc1ccc2ccccc2c1)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/C63H91N13O12/c1-6-7-21-43(64)59(84)74-29-14-23-49(74)57(82)70-45(32-37(2)3)54(79)69-46(35-40-26-27-41-19-11-12-20-42(41)33-40)55(80)72-48(36-77)56(81)68-44(22-13-28-67-63(65)66)53(78)73-52(38(4)5)61(86)75-30-15-24-50(75)58(83)71-47(34-39-17-9-8-10-18-39)60(85)76-31-16-25-51(76)62(87)88/h8-12,17-20,26-27,33,37-38,43-52,77H,6-7,13-16,21-25,28-32,34-36,64H2,1-5H3,(H,68,81)(H,69,79)(H,70,82)(H,71,83)(H,72,80)(H,73,78)(H,87,88)(H4,65,66,67)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
WZXGYVZMFWCVNS-XVPUUEGOSA-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