General Information of the Compound
| Compound ID |
CP0400784
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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]propanediamide
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| Structure |
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| Formula |
C79H100N20O16
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| Molecular Weight |
1585.793
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CNC(=O)CC(=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/C79H100N20O16/c1-98-62(74(112)94-56(15-7-33-86-78(80)81)72(110)96-58(39-48-19-25-50-11-3-5-13-52(50)35-48)70(108)90-44-68(106)92-60(76(98)114)37-46-21-27-54(100)28-22-46)17-9-31-84-66(104)42-88-64(102)41-65(103)89-43-67(105)85-32-10-18-63-75(113)95-57(16-8-34-87-79(82)83)73(111)97-59(40-49-20-26-51-12-4-6-14-53(51)36-49)71(109)91-45-69(107)93-61(77(115)99(63)2)38-47-23-29-55(101)30-24-47/h3-6,11-14,19-30,35-36,56-63,100-101H,7-10,15-18,31-34,37-45H2,1-2H3,(H,84,104)(H,85,105)(H,88,102)(H,89,103)(H,90,108)(H,91,109)(H,92,106)(H,93,107)(H,94,112)(H,95,113)(H,96,110)(H,97,111)(H4,80,81,86)(H4,82,83,87)/t56-,57-,58-,59-,60+,61+,62+,63+/m0/s1
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| InChIKey |
KRXOIIFAQMSSRK-NHQJELGKSA-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