General Information of the Compound
| Compound ID |
CP0554644
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| Compound Name |
(2S)-1-[(3S,6S,9S,12S,15S,18S,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-15-methyl-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C66H84N16O12
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| Molecular Weight |
1293.498
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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](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](Cc1ccc2ccccc2c1)NC(C)=O
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| InChI |
InChI=1S/C66H84N16O12/c1-36(2)27-48-60(89)81-53(65(94)82-26-12-19-54(82)64(93)73-37(3)56(67)85)35-72-55(84)33-52(80-61(90)49(75-39(5)83)30-40-20-22-43-14-6-8-16-45(43)28-40)63(92)79-51(32-42-13-10-24-70-34-42)59(88)74-38(4)57(86)76-47(18-11-25-71-66(68)69)58(87)78-50(62(91)77-48)31-41-21-23-44-15-7-9-17-46(44)29-41/h6-10,13-17,20-24,28-29,34,36-38,47-54H,11-12,18-19,25-27,30-33,35H2,1-5H3,(H2,67,85)(H,72,84)(H,73,93)(H,74,88)(H,75,83)(H,76,86)(H,77,91)(H,78,87)(H,79,92)(H,80,90)(H,81,89)(H4,68,69,71)/t37-,38-,47-,48-,49+,50-,51-,52+,53-,54-/m0/s1
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| InChIKey |
IAAGRGCRMMUZNF-QPMOYXAZSA-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