General Information of the Compound
| Compound ID |
CP0554635
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,35R,38S,41R)-35-acetamido-15-(3-carbamimidamidopropyl)-38-[(4-chlorophenyl)methyl]-41-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,29,32,36,39,42,44-dodecaoxo-4,7,13,16,19,22,28,31,37,40,43,45-dodecazatricyclo[22.19.2.09,13]pentatetracontane-6-carboxamide
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| Structure |
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| Formula |
C71H91ClN18O14
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| Molecular Weight |
1456.074
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCNC(=O)CNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C71H91ClN18O14/c1-38(2)29-51-64(98)83-50(16-9-27-77-71(74)75)70(104)90-28-10-17-57(90)69(103)89-56(61(73)95)36-79-59(93)34-55-68(102)82-48(62(96)86-53(66(100)84-51)32-41-18-21-42-11-4-5-12-43(42)30-41)15-8-26-76-60(94)37-80-58(92)25-24-49(81-39(3)91)63(97)85-52(31-40-19-22-45(72)23-20-40)65(99)87-54(67(101)88-55)33-44-35-78-47-14-7-6-13-46(44)47/h4-7,11-14,18-23,30,35,38,48-57,78H,8-10,15-17,24-29,31-34,36-37H2,1-3H3,(H2,73,95)(H,76,94)(H,79,93)(H,80,92)(H,81,91)(H,82,102)(H,83,98)(H,84,100)(H,85,97)(H,86,96)(H,87,99)(H,88,101)(H,89,103)(H4,74,75,77)/t48-,49-,50+,51-,52+,53-,54-,55-,56-,57-/m1/s1
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| InChIKey |
BCQNAQQVWSGKHZ-WLUZFLQQSA-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