General Information of the Compound
| Compound ID |
CP0554975
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| Compound Name |
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C63H103N13O16S2
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| Molecular Weight |
1362.726
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C63H103N13O16S2/c1-4-6-7-8-9-10-11-12-13-14-15-19-53(81)67-27-30-91-32-33-92-31-28-68-55(83)40-94-38-47(57(84)69-37-52(66)80)73-61(88)49-18-16-29-76(49)63(90)48-39-93-34-17-20-54(82)70-45(35-42-21-23-43(77)24-22-42)60(87)75-56(41(3)5-2)62(89)71-44(25-26-50(64)78)58(85)72-46(36-51(65)79)59(86)74-48/h21-24,41,44-49,56,77H,4-20,25-40H2,1-3H3,(H2,64,78)(H2,65,79)(H2,66,80)(H,67,81)(H,68,83)(H,69,84)(H,70,82)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,87)/t41-,44-,45-,46-,47-,48-,49-,56-/m0/s1
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| InChIKey |
LCBRXZPHEIFCDU-CWSNINNBSA-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