General Information of the Compound
| Compound ID |
CP0532918
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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-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-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 |
C57H91N17O13
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| Molecular Weight |
1222.461
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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](NC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)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/C57H91N17O13/c1-4-5-18-39(54(85)74-28-15-24-44(74)53(84)70-41(55(86)87)30-34-16-7-6-8-17-34)68-52(83)43-23-14-27-73(43)45(76)31-64-46(77)35(21-11-12-25-58)65-47(78)36-19-9-10-20-38(72-57(61)62)49(80)66-37(22-13-26-63-56(59)60)48(79)69-40(29-33(2)3)50(81)71-42(32-75)51(82)67-36/h6-10,16-17,33,35-44,75H,4-5,11-15,18-32,58H2,1-3H3,(H,64,77)(H,65,78)(H,66,80)(H,67,82)(H,68,83)(H,69,79)(H,70,84)(H,71,81)(H,86,87)(H4,59,60,63)(H4,61,62,72)/b10-9-/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
ZSOIDHSETFVUPV-IBQGDXEASA-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