General Information of the Compound
| Compound ID |
CP0575900
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-[(4-phenylphenyl)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 |
C53H67N9O10S2
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| Molecular Weight |
1054.306
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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(cc2)-c2ccccc2)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/C53H67N9O10S2/c1-31(2)45(53(71)72)62-52(70)44-30-74-73-29-43(60-46(64)32(3)55)51(69)59-40(26-33-12-6-4-7-13-33)49(67)58-41(27-34-17-21-37(22-18-34)36-14-8-5-9-15-36)48(66)56-39(16-10-11-25-54)47(65)57-42(50(68)61-44)28-35-19-23-38(63)24-20-35/h4-9,12-15,17-24,31-32,39-45,63H,10-11,16,25-30,54-55H2,1-3H3,(H,56,66)(H,57,65)(H,58,67)(H,59,69)(H,60,64)(H,61,68)(H,62,70)(H,71,72)/t32-,39-,40-,41+,42-,43-,44-,45-/m0/s1
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| InChIKey |
FOOVVXUUNSSCLH-FPRWAFLVSA-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