General Information of the Compound
| Compound ID |
CP0400786
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| Compound Name |
N,N'-bis[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]pentanediamide
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| Structure |
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| Formula |
C81H104N20O16
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| Molecular Weight |
1613.847
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CNC(=O)CCCC(=O)NCC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
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| InChI |
InChI=1S/C81H104N20O16/c1-100-64(76(114)96-58(16-8-36-88-80(82)83)74(112)98-60(42-50-22-28-52-12-3-5-14-54(52)38-50)72(110)92-46-70(108)94-62(78(100)116)40-48-24-30-56(102)31-25-48)18-10-34-86-68(106)44-90-66(104)20-7-21-67(105)91-45-69(107)87-35-11-19-65-77(115)97-59(17-9-37-89-81(84)85)75(113)99-61(43-51-23-29-53-13-4-6-15-55(53)39-51)73(111)93-47-71(109)95-63(79(117)101(65)2)41-49-26-32-57(103)33-27-49/h3-6,12-15,22-33,38-39,58-65,102-103H,7-11,16-21,34-37,40-47H2,1-2H3,(H,86,106)(H,87,107)(H,90,104)(H,91,105)(H,92,110)(H,93,111)(H,94,108)(H,95,109)(H,96,114)(H,97,115)(H,98,112)(H,99,113)(H4,82,83,88)(H4,84,85,89)/t58-,59-,60-,61-,62+,63+,64+,65+/m0/s1
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| InChIKey |
FCOLPWCLVLGFLX-RVMQREKESA-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