General Information of the Compound
| Compound ID |
CP0457925
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-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 |
C45H80N16O12
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| Molecular Weight |
1037.235
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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(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H80N16O12/c1-6-24(3)36(42(72)54-21-32(46)63)60-40(70)29(16-12-18-52-45(49)50)58-41(71)31(20-35(66)67)59-43(73)37(25(4)7-2)61-39(69)28(15-11-17-51-44(47)48)57-34(65)23-53-33(64)22-55-38(68)30(56-26(5)62)19-27-13-9-8-10-14-27/h24-25,27-31,36-37H,6-23H2,1-5H3,(H2,46,63)(H,53,64)(H,54,72)(H,55,68)(H,56,62)(H,57,65)(H,58,71)(H,59,73)(H,60,70)(H,61,69)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t24-,25-,28-,29-,30-,31-,36-,37-/m0/s1
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| InChIKey |
BLXHRYBZOLQTOR-ZCURDRORSA-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