General Information of the Compound
| Compound ID |
CP0551257
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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]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C66H101N17O12
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| Molecular Weight |
1324.641
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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)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)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/C66H101N17O12/c1-38(2)54(63(92)75-40(5)56(85)79-53(36-43-37-74-47-22-10-9-20-45(43)47)61(90)77-48(23-12-15-31-68)58(87)78-50(65(94)95)24-13-16-32-69)83-64(93)55(39(3)4)82-62(91)52(35-42-26-28-44(84)29-27-42)81-60(89)51(34-41-18-7-6-8-19-41)80-59(88)49(25-17-33-73-66(71)72)76-57(86)46(70)21-11-14-30-67/h6-10,18-20,22,26-29,37-40,46,48-55,74,84H,11-17,21,23-25,30-36,67-70H2,1-5H3,(H,75,92)(H,76,86)(H,77,90)(H,78,87)(H,79,85)(H,80,88)(H,81,89)(H,82,91)(H,83,93)(H,94,95)(H4,71,72,73)/t40-,46+,48-,49-,50+,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
BGBONDNYYNHOHA-DZYYPJIBSA-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