General Information of the Compound
| Compound ID |
CP0402848
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| Compound Name |
(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(6-aminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
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| Structure |
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| Formula |
C58H105N23O18S
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| Molecular Weight |
1444.688
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN)[C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O
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| InChI |
InChI=1S/C58H105N23O18S/c1-29(82)44(79-48(90)32(14-6-9-21-61)72-47(89)33(15-10-22-69-57(65)66)73-46(88)31(13-5-8-20-60)71-43(87)18-4-3-7-19-59)53(95)76-36(26-41(63)85)50(92)75-35(25-40(62)84)51(93)77-37(27-42(64)86)55(97)81-24-12-17-39(81)52(94)74-34(16-11-23-70-58(67)68)49(91)80-45(30(2)83)54(96)78-38(28-100)56(98)99/h29-39,44-45,82-83,100H,3-28,59-61H2,1-2H3,(H2,62,84)(H2,63,85)(H2,64,86)(H,71,87)(H,72,89)(H,73,88)(H,74,94)(H,75,92)(H,76,95)(H,77,93)(H,78,96)(H,79,90)(H,80,91)(H,98,99)(H4,65,66,69)(H4,67,68,70)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,44+,45+/m1/s1
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| InChIKey |
QKFUAASLDNNMNV-BNRIZDFSSA-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