General Information of the Compound
| Compound ID |
CP0469112
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Formula |
C60H98N22O14
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| Molecular Weight |
1351.584
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C60H98N22O14/c1-34(75-57(95)44(29-38-18-8-5-9-19-38)77-48(86)31-71-46(84)30-73-53(91)39(63)28-37-16-6-4-7-17-37)50(88)72-32-47(85)74-35(2)51(89)79-43(23-15-27-70-60(67)68)55(93)81-41(21-11-13-25-62)56(94)82-45(33-83)58(96)76-36(3)52(90)80-42(22-14-26-69-59(65)66)54(92)78-40(49(64)87)20-10-12-24-61/h4-9,16-19,34-36,39-45,83H,10-15,20-33,61-63H2,1-3H3,(H2,64,87)(H,71,84)(H,72,88)(H,73,91)(H,74,85)(H,75,95)(H,76,96)(H,77,86)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,94)(H4,65,66,69)(H4,67,68,70)/t34-,35-,36-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
QXCGFTALUXEHMH-GBAJAIRZSA-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