General Information of the Compound
| Compound ID |
CP0471929
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-19-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-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 |
C57H70N10O10S2
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| Molecular Weight |
1119.381
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C57H70N10O10S2/c1-32(2)47(56(76)77)66-54(74)46-31-78-79-57(3,4)48(67-50(70)42-27-35-15-8-9-16-36(35)29-60-42)55(75)64-44(25-33-13-6-5-7-14-33)51(71)63-45(28-37-30-59-40-18-11-10-17-39(37)40)53(73)61-41(19-12-24-58)49(69)62-43(52(72)65-46)26-34-20-22-38(68)23-21-34/h5-11,13-18,20-23,30,32,41-48,59-60,68H,12,19,24-29,31,58H2,1-4H3,(H,61,73)(H,62,69)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,70)(H,76,77)/t41-,42-,43-,44-,45+,46-,47-,48-/m0/s1
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| InChIKey |
IBBGPQQEXWOPBF-QPBVPUHFSA-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