General Information of the Compound
| Compound ID |
CP0503359
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| Compound Name |
N-[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]propyl]-N'-[3-[(2R,5S,8S,14R)-5-[3-(carbamoylamino)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]pentanediamide
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| Structure |
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| Formula |
C77H97N17O15
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| Molecular Weight |
1500.727
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CCCC(=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](CCCNC(N)=O)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/C77H97N17O15/c1-93-62(72(105)89-56(16-8-36-83-76(78)79)70(103)91-58(42-48-22-28-50-12-3-5-14-52(50)38-48)68(101)85-44-66(99)87-60(74(93)107)40-46-24-30-54(95)31-25-46)18-10-34-81-64(97)20-7-21-65(98)82-35-11-19-63-73(106)90-57(17-9-37-84-77(80)109)71(104)92-59(43-49-23-29-51-13-4-6-15-53(51)39-49)69(102)86-45-67(100)88-61(75(108)94(63)2)41-47-26-32-55(96)33-27-47/h3-6,12-15,22-33,38-39,56-63,95-96H,7-11,16-21,34-37,40-45H2,1-2H3,(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)(H4,78,79,83)(H3,80,84,109)/t56-,57-,58-,59-,60+,61+,62+,63+/m0/s1
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| InChIKey |
ULPJNNXJXAGIMG-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