General Information of the Compound
| Compound ID |
CP0544086
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-butyl-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C56H88N12O13
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| Molecular Weight |
1137.391
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C\C=C/C[C@H](N)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C56H88N12O13/c1-5-7-21-38-50(74)64-41(30-34(3)4)51(75)66-43(33-69)52(76)62-39(23-13-12-20-36(58)47(71)60-38)49(73)61-37(24-14-15-27-57)48(72)59-32-46(70)67-28-16-25-44(67)53(77)63-40(22-8-6-2)55(79)68-29-17-26-45(68)54(78)65-42(56(80)81)31-35-18-10-9-11-19-35/h9-13,18-19,34,36-45,69H,5-8,14-17,20-33,57-58H2,1-4H3,(H,59,72)(H,60,71)(H,61,73)(H,62,76)(H,63,77)(H,64,74)(H,65,78)(H,66,75)(H,80,81)/b13-12-/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
NNYWSHZCWMAGJQ-REGFRKHLSA-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