General Information of the Compound
| Compound ID |
CP0477324
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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]-methylamino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C69H107N17O12S
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| Molecular Weight |
1398.789
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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)[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C69H107N17O12S/c1-41(2)57(65(94)79-51(31-36-99-6)61(90)83-55(39-45-40-77-49-23-11-10-21-47(45)49)67(96)86(5)56(26-14-17-34-72)64(93)80-52(68(97)98)24-13-16-33-71)85-66(95)58(42(3)4)84-63(92)54(38-44-27-29-46(87)30-28-44)82-62(91)53(37-43-19-8-7-9-20-43)81-60(89)50(25-18-35-76-69(74)75)78-59(88)48(73)22-12-15-32-70/h7-11,19-21,23,27-30,40-42,48,50-58,77,87H,12-18,22,24-26,31-39,70-73H2,1-6H3,(H,78,88)(H,79,94)(H,80,93)(H,81,89)(H,82,91)(H,83,90)(H,84,92)(H,85,95)(H,97,98)(H4,74,75,76)/t48-,50+,51+,52-,53+,54+,55+,56+,57+,58+/m1/s1
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| InChIKey |
NMGIBYIXXPOIPU-VYWRNTLYSA-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