General Information of the Compound
| Compound ID |
CP0460379
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| Compound Name |
(2S,5R,8S,11S,14S,19S,E)-5-((1H-indol-3-yl)methyl)-19-((R)-2-amino-3-phenylpropanamido)-8-(4-aminobutyl)-2-benzyl-11-(4-(benzyloxy)benzyl)-N-((2R,3R)-1,3-dihydroxybutan-2-yl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentaazacycloicos-16-ene-14-carboxamide
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| Structure |
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| Formula |
C63H76N10O10
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| Molecular Weight |
1133.361
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| Canonical SMILES |
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C\C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
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| InChI |
InChI=1S/C63H76N10O10/c1-40(75)56(38-74)73-60(79)51-26-14-13-25-50(67-57(76)48(65)33-41-17-5-2-6-18-41)58(77)70-53(34-42-19-7-3-8-20-42)62(81)72-55(36-45-37-66-49-24-12-11-23-47(45)49)63(82)69-52(27-15-16-32-64)59(78)71-54(61(80)68-51)35-43-28-30-46(31-29-43)83-39-44-21-9-4-10-22-44/h2-14,17-24,28-31,37,40,48,50-56,66,74-75H,15-16,25-27,32-36,38-39,64-65H2,1H3,(H,67,76)(H,68,80)(H,69,82)(H,70,77)(H,71,78)(H,72,81)(H,73,79)/b14-13+/t40-,48-,50+,51+,52+,53+,54+,55-,56-/m1/s1
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| InChIKey |
IEHNXMNAIZPSPF-QXPORQDFSA-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