General Information of the Compound
| Compound ID |
CP0509169
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-aminopropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-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 |
C50H66N10O10S2
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| Molecular Weight |
1031.272
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)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/C50H66N10O10S2/c1-27(2)40(49(69)70)59-47(67)39-26-71-72-50(4,5)41(60-42(62)28(3)52)48(68)57-37(22-29-12-7-6-8-13-29)44(64)56-38(24-31-25-53-34-15-10-9-14-33(31)34)46(66)54-35(16-11-21-51)43(63)55-36(45(65)58-39)23-30-17-19-32(61)20-18-30/h6-10,12-15,17-20,25,27-28,35-41,53,61H,11,16,21-24,26,51-52H2,1-5H3,(H,54,66)(H,55,63)(H,56,64)(H,57,68)(H,58,65)(H,59,67)(H,60,62)(H,69,70)/t28-,35-,36-,37-,38+,39-,40-,41-/m0/s1
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| InChIKey |
QSHDFCXFNKEAEC-BTLZBZFISA-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