General Information of the Compound
| Compound ID |
CP0544003
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(3E,6S,9S,12S,15S,18S)-6-amino-9-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-12-(2-methylpropyl)-7,10,13,16-tetraoxo-1,8,11,14,17,22-hexazabicyclo[18.3.0]tricosa-3,20,22-triene-18-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 |
C60H93N17O13
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| Molecular Weight |
1260.51
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2cncn2C\C=C\C[C@H](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/C60H93N17O13/c1-4-5-19-42(58(88)77-28-15-23-48(77)57(87)73-45(59(89)90)30-37-16-7-6-8-17-37)70-56(86)47-22-14-27-76(47)49(79)33-67-51(81)40(20-9-11-24-61)69-54(84)44-31-38-32-65-35-75(38)26-12-10-18-39(62)50(80)68-41(21-13-25-66-60(63)64)52(82)71-43(29-36(2)3)53(83)74-46(34-78)55(85)72-44/h6-8,10,12,16-17,32,35-36,39-48,78H,4-5,9,11,13-15,18-31,33-34,61-62H2,1-3H3,(H,67,81)(H,68,80)(H,69,84)(H,70,86)(H,71,82)(H,72,85)(H,73,87)(H,74,83)(H,89,90)(H4,63,64,66)/b12-10+/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
YGBIHMXIWWARQE-XSNXLXKGSA-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