General Information of the Compound
| Compound ID |
CP0431355
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-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]hexanoic acid
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| Structure |
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| Formula |
C56H81N13O10S
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| Molecular Weight |
1128.412
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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](N)CCCNC(N)=N)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C56H81N13O10S/c1-32(2)46(53(76)63-41(24-27-80-5)49(72)67-45(30-36-31-62-40-18-10-9-16-38(36)40)51(74)64-42(55(78)79)19-11-12-25-57)69-54(77)47(33(3)4)68-52(75)44(29-35-20-22-37(70)23-21-35)66-50(73)43(28-34-14-7-6-8-15-34)65-48(71)39(58)17-13-26-61-56(59)60/h6-10,14-16,18,20-23,31-33,39,41-47,62,70H,11-13,17,19,24-30,57-58H2,1-5H3,(H,63,76)(H,64,74)(H,65,71)(H,66,73)(H,67,72)(H,68,75)(H,69,77)(H,78,79)(H4,59,60,61)/t39-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
OBPWCMITEMLEAX-MGQPXDLZSA-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