General Information of the Compound
| Compound ID |
CP0499563
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| Compound Name |
N,N'-bis[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]octanediamide
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| Structure |
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| Formula |
C80H104N18O14
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| Molecular Weight |
1541.824
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CCCCCCC(=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/C80H104N18O14/c1-97-65(75(109)93-59(19-11-39-87-79(81)82)73(107)95-61(45-51-25-31-53-15-7-9-17-55(53)41-51)71(105)89-47-69(103)91-63(77(97)111)43-49-27-33-57(99)34-28-49)21-13-37-85-67(101)23-5-3-4-6-24-68(102)86-38-14-22-66-76(110)94-60(20-12-40-88-80(83)84)74(108)96-62(46-52-26-32-54-16-8-10-18-56(54)42-52)72(106)90-48-70(104)92-64(78(112)98(66)2)44-50-29-35-58(100)36-30-50/h7-10,15-18,25-36,41-42,59-66,99-100H,3-6,11-14,19-24,37-40,43-48H2,1-2H3,(H,85,101)(H,86,102)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H,93,109)(H,94,110)(H,95,107)(H,96,108)(H4,81,82,87)(H4,83,84,88)/t59-,60-,61-,62-,63+,64+,65+,66+/m0/s1
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| InChIKey |
DRXJZXSTLIPEPY-AXYRKMPXSA-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