General Information of the Compound
| Compound ID |
CP0567615
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| Compound Name |
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[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]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C69H107N17O12
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| Molecular Weight |
1366.722
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| Canonical SMILES |
CCCCC(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/C69H107N17O12/c1-6-7-24-50(61(90)84-56(39-45-40-77-49-25-12-11-22-47(45)49)64(93)79-51(26-14-17-34-71)60(89)81-53(68(97)98)27-15-18-35-72)80-66(95)57(41(2)3)86-67(96)58(42(4)5)85-65(94)55(38-44-29-31-46(87)32-30-44)83-63(92)54(37-43-20-9-8-10-21-43)82-62(91)52(28-19-36-76-69(74)75)78-59(88)48(73)23-13-16-33-70/h8-12,20-22,25,29-32,40-42,48,50-58,77,87H,6-7,13-19,23-24,26-28,33-39,70-73H2,1-5H3,(H,78,88)(H,79,93)(H,80,95)(H,81,89)(H,82,91)(H,83,92)(H,84,90)(H,85,94)(H,86,96)(H,97,98)(H4,74,75,76)/t48-,50?,51+,52+,53-,54+,55+,56+,57+,58+/m1/s1
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| InChIKey |
MOSCTOOZHKHJIG-BINYTJSZSA-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