General Information of the Compound
| Compound ID |
CP0445361
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| Compound Name |
(2S)-1-[(3S,6S,9S,12S,15S,18S)-18-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-15-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C67H84ClN15O12
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| Molecular Weight |
1326.955
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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](CC(=O)NC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
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| InChI |
InChI=1S/C67H84ClN15O12/c1-36(2)28-49-61(90)82-54(66(95)83-27-11-17-55(83)65(94)74-37(3)57(69)86)35-73-56(85)34-53(81-63(92)51(31-40-20-24-47(68)25-21-40)80-62(91)50(76-39(5)84)32-41-18-22-43-12-6-8-14-45(43)29-41)60(89)75-38(4)58(87)77-48(16-10-26-72-67(70)71)59(88)79-52(64(93)78-49)33-42-19-23-44-13-7-9-15-46(44)30-42/h6-9,12-15,18-25,29-30,36-38,48-55H,10-11,16-17,26-28,31-35H2,1-5H3,(H2,69,86)(H,73,85)(H,74,94)(H,75,89)(H,76,84)(H,77,87)(H,78,93)(H,79,88)(H,80,91)(H,81,92)(H,82,90)(H4,70,71,72)/t37-,38-,48-,49-,50+,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
RCTYBBXOYIZUBA-CHLSQPIKSA-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