General Information of the Compound
| Compound ID |
CP0108289
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C46H83N17O13
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| Molecular Weight |
1082.276
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C46H83N17O13/c1-5-24(3)36(43(75)56-20-32(48)65)62-41(73)29(15-11-17-54-46(51)52)59-42(74)31(19-35(68)69)61-44(76)37(25(4)6-2)63-40(72)28(14-10-16-53-45(49)50)58-34(67)22-55-33(66)21-57-39(71)30(60-38(70)27(47)23-64)18-26-12-8-7-9-13-26/h24-31,36-37,64H,5-23,47H2,1-4H3,(H2,48,65)(H,55,66)(H,56,75)(H,57,71)(H,58,67)(H,59,74)(H,60,70)(H,61,76)(H,62,73)(H,63,72)(H,68,69)(H4,49,50,53)(H4,51,52,54)/t24-,25-,27-,28-,29-,30-,31-,36-,37-/m0/s1
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| InChIKey |
CXEXQQMMFCHCTC-HYROADNPSA-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