General Information of the Compound
| Compound ID |
CP0559502
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| Compound Name |
methyl (2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,7S)-2,7-diamino-8-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-8-oxooctanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
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| Structure |
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| Formula |
C82H126N24O18
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| Molecular Weight |
1736.06
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| Canonical SMILES |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
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| InChI |
InChI=1S/C82H126N24O18/c1-45(2)39-61(73(117)97-59(17-11-37-95-81(89)90)71(115)105-65(77(121)123-5)43-49-23-31-53(109)32-24-49)103-69(113)57(15-9-35-93-79(85)86)99-75(119)63(41-47-19-27-51(107)28-20-47)101-67(111)55(83)13-7-8-14-56(84)68(112)102-64(42-48-21-29-52(108)30-22-48)76(120)100-58(16-10-36-94-80(87)88)70(114)104-62(40-46(3)4)74(118)98-60(18-12-38-96-82(91)92)72(116)106-66(78(122)124-6)44-50-25-33-54(110)34-26-50/h19-34,45-46,55-66,107-110H,7-18,35-44,83-84H2,1-6H3,(H,97,117)(H,98,118)(H,99,119)(H,100,120)(H,101,111)(H,102,112)(H,103,113)(H,104,114)(H,105,115)(H,106,116)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
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| InChIKey |
ZDBKONQEXRKGLS-NPVFWKKLSA-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