General Information of the Compound
| Compound ID |
CP0462228
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]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 |
C48H86N18O14
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| Molecular Weight |
1139.328
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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)CNC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C48H86N18O14/c1-5-25(3)38(45(79)58-20-33(50)68)65-43(77)30(15-11-17-56-48(53)54)63-44(78)32(19-37(72)73)64-46(80)39(26(4)6-2)66-42(76)29(14-10-16-55-47(51)52)61-35(70)22-57-34(69)21-60-41(75)31(18-27-12-8-7-9-13-27)62-36(71)23-59-40(74)28(49)24-67/h25-32,38-39,67H,5-24,49H2,1-4H3,(H2,50,68)(H,57,69)(H,58,79)(H,59,74)(H,60,75)(H,61,70)(H,62,71)(H,63,78)(H,64,80)(H,65,77)(H,66,76)(H,72,73)(H4,51,52,55)(H4,53,54,56)/t25-,26-,28-,29-,30-,31-,32-,38-,39-/m0/s1
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| InChIKey |
ZUSJCUAAIKGSOP-ADOSZGNHSA-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