General Information of the Compound
| Compound ID |
CP0553680
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C55H102N20O13S
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| Molecular Weight |
1283.615
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C55H102N20O13S/c1-30(2)29-39(50(84)73-38(22-28-89-5)52(86)75-27-12-17-40(75)53(87)88)74-47(81)33(14-7-9-24-57)68-48(82)36(18-20-41(58)76)71-46(80)35(16-11-26-66-55(63)64)69-44(78)32(13-6-8-23-56)67-45(79)34(15-10-25-65-54(61)62)70-49(83)37(19-21-42(59)77)72-51(85)43(60)31(3)4/h30-40,43H,6-29,56-57,60H2,1-5H3,(H2,58,76)(H2,59,77)(H,67,79)(H,68,82)(H,69,78)(H,70,83)(H,71,80)(H,72,85)(H,73,84)(H,74,81)(H,87,88)(H4,61,62,65)(H4,63,64,66)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
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| InChIKey |
RTNFTLGNKNLZQF-IHHWSYFASA-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