General Information of the Compound
| Compound ID |
CP0471927
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-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 |
C57H71N11O12S2
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| Molecular Weight |
1166.394
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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/C57H71N11O12S2/c1-32(2)47(56(77)78)66-54(75)46-31-81-82-57(3,4)48(67-49(70)40(59)26-34-17-21-37(22-18-34)68(79)80)55(76)64-44(27-33-12-6-5-7-13-33)51(72)63-45(29-36-30-60-41-15-9-8-14-39(36)41)53(74)61-42(16-10-11-25-58)50(71)62-43(52(73)65-46)28-35-19-23-38(69)24-20-35/h5-9,12-15,17-24,30,32,40,42-48,60,69H,10-11,16,25-29,31,58-59H2,1-4H3,(H,61,74)(H,62,71)(H,63,72)(H,64,76)(H,65,73)(H,66,75)(H,67,70)(H,77,78)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
HIENMXAWDRUYEL-KDXYNCTASA-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