General Information of the Compound
| Compound ID |
CP0534866
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| Compound Name |
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S,18S,21S,32S)-9-(3-carbamimidamidopropyl)-18-[(4-chlorophenyl)methyl]-12-methyl-3-(2-methylpropyl)-6,21-bis(naphthalen-2-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19,22,27-nonazacyclodotriacontane-32-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C76H95ClN16O12
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| Molecular Weight |
1460.149
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C76H95ClN16O12/c1-44(2)36-58-70(100)88-57(75(105)93-35-13-21-63(93)74(104)84-45(3)66(78)96)19-9-10-33-82-64(94)30-31-65(95)86-59(40-48-22-26-51-15-5-7-17-53(51)37-48)71(101)91-60(39-47-24-28-55(77)29-25-47)72(102)92-62(42-50-14-11-32-81-43-50)69(99)85-46(4)67(97)87-56(20-12-34-83-76(79)80)68(98)90-61(73(103)89-58)41-49-23-27-52-16-6-8-18-54(52)38-49/h5-8,11,14-18,22-29,32,37-38,43-46,56-63H,9-10,12-13,19-21,30-31,33-36,39-42H2,1-4H3,(H2,78,96)(H,82,94)(H,84,104)(H,85,99)(H,86,95)(H,87,97)(H,88,100)(H,89,103)(H,90,98)(H,91,101)(H,92,102)(H4,79,80,83)/t45-,46-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
SDAZEHJDSDWRFP-BFFPWZTJSA-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