General Information of the Compound
| Compound ID |
CP0440034
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| Compound Name |
N,N'-bis[2-[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]propylamino]-2-oxoethyl]butanediamide
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| Structure |
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| Formula |
C80H102N20O16
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| Molecular Weight |
1599.82
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CNC(=O)CCC(=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/C80H102N20O16/c1-99-63(75(113)95-57(15-7-35-87-79(81)82)73(111)97-59(41-49-19-25-51-11-3-5-13-53(51)37-49)71(109)91-45-69(107)93-61(77(99)115)39-47-21-27-55(101)28-22-47)17-9-33-85-67(105)43-89-65(103)31-32-66(104)90-44-68(106)86-34-10-18-64-76(114)96-58(16-8-36-88-80(83)84)74(112)98-60(42-50-20-26-52-12-4-6-14-54(52)38-50)72(110)92-46-70(108)94-62(78(116)100(64)2)40-48-23-29-56(102)30-24-48/h3-6,11-14,19-30,37-38,57-64,101-102H,7-10,15-18,31-36,39-46H2,1-2H3,(H,85,105)(H,86,106)(H,89,103)(H,90,104)(H,91,109)(H,92,110)(H,93,107)(H,94,108)(H,95,113)(H,96,114)(H,97,111)(H,98,112)(H4,81,82,87)(H4,83,84,88)/t57-,58-,59-,60-,61+,62+,63+,64+/m0/s1
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| InChIKey |
YPWIQUIIJUYFAF-JUMVBTLLSA-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