General Information of the Compound
| Compound ID |
CP0477326
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| Compound Name |
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C73H107N17O13
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| Molecular Weight |
1430.765
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C73H107N17O13/c1-43(2)61(69(99)87-57(39-46-26-30-49(91)31-27-46)65(95)85-59(41-48-42-81-53-22-10-9-20-51(48)53)66(96)82-54(23-12-15-35-75)63(93)83-55(72(102)103)24-13-16-36-76)89-70(100)62(44(3)4)88-67(97)58(40-47-28-32-50(92)33-29-47)84-64(94)56(38-45-18-7-6-8-19-45)86-68(98)60(25-17-37-80-73(78)79)90(5)71(101)52(77)21-11-14-34-74/h6-10,18-20,22,26-33,42-44,52,54-62,81,91-92H,11-17,21,23-25,34-41,74-77H2,1-5H3,(H,82,96)(H,83,93)(H,84,94)(H,85,95)(H,86,98)(H,87,99)(H,88,97)(H,89,100)(H,102,103)(H4,78,79,80)/t52-,54+,55-,56+,57+,58+,59+,60+,61+,62+/m1/s1
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| InChIKey |
HNEDBWDPIJSNPC-VRMFXZQISA-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