General Information of the Compound
| Compound ID |
CP0510363
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C79H134N24O16
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| Molecular Weight |
1676.093
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| Canonical SMILES |
CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C79H134N24O16/c1-7-50(92-66(110)51(31-20-36-89-76(83)84)93-64(108)49-29-18-11-19-30-49)65(109)99-57(41-47-25-14-9-15-26-47)70(114)100-58(42-48-27-16-10-17-28-48)71(115)101-59(43-61(81)106)72(116)98-56(39-44(2)3)73(117)103-79(5,6)75(119)102-62(45(4)104)74(118)96-53(33-22-38-91-78(87)88)67(111)95-54(34-35-60(80)105)69(113)94-52(32-21-37-90-77(85)86)68(112)97-55(63(82)107)40-46-23-12-8-13-24-46/h11,18-19,29-30,44-48,50-59,62,104H,7-10,12-17,20-28,31-43H2,1-6H3,(H2,80,105)(H2,81,106)(H2,82,107)(H,92,110)(H,93,108)(H,94,113)(H,95,111)(H,96,118)(H,97,112)(H,98,116)(H,99,109)(H,100,114)(H,101,115)(H,102,119)(H,103,117)(H4,83,84,89)(H4,85,86,90)(H4,87,88,91)/t45-,50?,51+,52+,53+,54+,55?,56+,57?,58?,59+,62+/m1/s1
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| InChIKey |
MDTCMAXQEAFCJU-RHWHMRIUSA-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