General Information of the Compound
| Compound ID |
CP0489281
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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]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C68H105N17O12S
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| Molecular Weight |
1384.762
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| Canonical SMILES |
CSCC[C@H](NC(=O)[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(C)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/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49+,50+,51+,52-,53+,54+,55+,56+,57+/m1/s1
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| InChIKey |
XEMLJJZYMPZGBS-UEUNBRMZSA-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