General Information of the Compound
| Compound ID |
CP0536643
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| Compound Name |
(2S)-2-[[(4S,7S,10S,13R,18R)-7-(4-aminobutyl)-18-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-benzyl-4-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-15,16-dithia-3,6,9,12,19-pentazatricyclo[17.7.0.020,25]hexacosane-13-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C49H68N10O10S2
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| Molecular Weight |
1021.277
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)N2C3CCCCC3CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C49H68N10O10S2/c1-27(2)42(49(68)69)58-47(66)37-25-70-71-26-40(57-43(62)32(51)23-41(60)61)59-38-18-9-6-14-29(38)22-39(59)48(67)55-36(21-30-24-52-33-16-8-7-15-31(30)33)46(65)53-34(17-10-11-19-50)44(63)54-35(45(64)56-37)20-28-12-4-3-5-13-28/h3-5,7-8,12-13,15-16,24,27,29,32,34-40,42,52H,6,9-11,14,17-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,63)(H,55,67)(H,56,64)(H,57,62)(H,58,66)(H,60,61)(H,68,69)/t29?,32-,34-,35-,36-,37-,38?,39?,40+,42-/m0/s1
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| InChIKey |
RRUARFFYWSXXRD-MHOITHAUSA-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