General Information of the Compound
| Compound ID |
CP0504056
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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]butanediamide
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| Structure |
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| Formula |
C76H96N18O14
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| Molecular Weight |
1485.716
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CCC(=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/C76H96N18O14/c1-93-61(71(105)89-55(15-7-35-83-75(77)78)69(103)91-57(41-47-19-25-49-11-3-5-13-51(49)37-47)67(101)85-43-65(99)87-59(73(93)107)39-45-21-27-53(95)28-22-45)17-9-33-81-63(97)31-32-64(98)82-34-10-18-62-72(106)90-56(16-8-36-84-76(79)80)70(104)92-58(42-48-20-26-50-12-4-6-14-52(50)38-48)68(102)86-44-66(100)88-60(74(108)94(62)2)40-46-23-29-54(96)30-24-46/h3-6,11-14,19-30,37-38,55-62,95-96H,7-10,15-18,31-36,39-44H2,1-2H3,(H,81,97)(H,82,98)(H,85,101)(H,86,102)(H,87,99)(H,88,100)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H4,77,78,83)(H4,79,80,84)/t55-,56-,57-,58-,59+,60+,61+,62+/m0/s1
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| InChIKey |
SLSVNWORQULLNZ-SLFMAPDHSA-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