General Information of the Compound
| Compound ID |
CP0562561
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanoyl]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 |
C55H90N14O12
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| Molecular Weight |
1139.411
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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](CCCN)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/C55H90N14O12/c1-6-7-18-35(57)51(77)67-26-13-21-41(67)49(75)63-38(29-32(2)3)47(73)61-36(19-11-24-56)45(71)65-40(31-70)48(74)62-37(20-12-25-60-55(58)59)46(72)66-44(33(4)5)53(79)68-27-14-22-42(68)50(76)64-39(30-34-16-9-8-10-17-34)52(78)69-28-15-23-43(69)54(80)81/h8-10,16-17,32-33,35-44,70H,6-7,11-15,18-31,56-57H2,1-5H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,71)(H,66,72)(H,80,81)(H4,58,59,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
BSMQUWSUMIJMOL-BLDAPKAQSA-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