General Information of the Compound
| Compound ID |
CP0550452
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[(2R)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C67H108N18O13
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| Molecular Weight |
1373.714
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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)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C67H108N18O13/c1-40(2)34-52(59(70)91)84-65(97)53(35-41(3)4)82-58(90)39-78-60(92)42(5)79-61(93)43(6)80-64(96)51(21-17-33-76-67(71)72)81-57(89)24-12-15-31-74-55(87)22-10-14-30-73-56(88)23-11-16-32-75-63(95)50(20-9-13-29-68)83-66(98)54(36-44-25-27-46(86)28-26-44)85-62(94)48(69)37-45-38-77-49-19-8-7-18-47(45)49/h7-8,18-19,25-28,38,40-43,48,50-54,77,86H,9-17,20-24,29-37,39,68-69H2,1-6H3,(H2,70,91)(H,73,88)(H,74,87)(H,75,95)(H,78,92)(H,79,93)(H,80,96)(H,81,89)(H,82,90)(H,83,98)(H,84,97)(H,85,94)(H4,71,72,76)/t42-,43-,48-,50-,51+,52-,53-,54-/m0/s1
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| InChIKey |
FJTHPSNEJUPLEQ-HUNCKMCLSA-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