General Information of the Compound
| Compound ID |
CP0550451
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| Compound Name |
(2S)-6-amino-2-[[(2R,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C64H109N19O14
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| Molecular Weight |
1368.695
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C64H109N19O14/c1-37(2)31-48(56(67)90)82-62(96)49(32-38(3)4)80-54(89)36-76-57(91)39(5)77-58(92)40(6)78-61(95)47(22-18-30-73-64(68)69)79-53(88)35-75-52(87)25-12-16-28-71-50(85)23-11-15-27-70-51(86)24-13-17-29-72-60(94)46(21-10-14-26-65)81-63(97)55(41(7)84)83-59(93)44(66)33-42-34-74-45-20-9-8-19-43(42)45/h8-9,19-20,34,37-41,44,46-49,55,74,84H,10-18,21-33,35-36,65-66H2,1-7H3,(H2,67,90)(H,70,86)(H,71,85)(H,72,94)(H,75,87)(H,76,91)(H,77,92)(H,78,95)(H,79,88)(H,80,89)(H,81,97)(H,82,96)(H,83,93)(H4,68,69,73)/t39-,40-,41+,44-,46-,47-,48-,49-,55+/m0/s1
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| InChIKey |
LLXHYIVLSLCRDB-FGYJWODXSA-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