General Information of the Compound
| Compound ID |
CP0546791
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]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 |
C48H85N17O13S
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| Molecular Weight |
1140.381
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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](CS)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C48H85N17O13S/c1-6-25(3)38(45(77)57-21-34(49)67)64-42(74)30(16-12-18-55-48(52)53)61-43(75)32(20-37(70)71)63-46(78)39(26(4)7-2)65-41(73)29(15-11-17-54-47(50)51)60-36(69)23-56-35(68)22-58-40(72)31(19-28-13-9-8-10-14-28)62-44(76)33(24-79)59-27(5)66/h25-26,28-33,38-39,79H,6-24H2,1-5H3,(H2,49,67)(H,56,68)(H,57,77)(H,58,72)(H,59,66)(H,60,69)(H,61,75)(H,62,76)(H,63,78)(H,64,74)(H,65,73)(H,70,71)(H4,50,51,54)(H4,52,53,55)/t25-,26-,29-,30-,31-,32-,33-,38-,39-/m0/s1
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| InChIKey |
QVFMMHOEVIUUSW-YYZDLUAOSA-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