General Information of the Compound
| Compound ID |
CP0564654
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-[(4-phenylmethoxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C54H69N9O11S2
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| Molecular Weight |
1084.332
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C54H69N9O11S2/c1-32(2)46(54(72)73)63-53(71)45-31-76-75-30-44(61-47(65)33(3)56)52(70)60-41(26-34-12-6-4-7-13-34)50(68)59-42(28-36-19-23-39(24-20-36)74-29-37-14-8-5-9-15-37)49(67)57-40(16-10-11-25-55)48(66)58-43(51(69)62-45)27-35-17-21-38(64)22-18-35/h4-9,12-15,17-24,32-33,40-46,64H,10-11,16,25-31,55-56H2,1-3H3,(H,57,67)(H,58,66)(H,59,68)(H,60,70)(H,61,65)(H,62,69)(H,63,71)(H,72,73)/t33-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
VXKYDLVQNHMVCW-VZMLCZHDSA-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