General Information of the Compound
| Compound ID |
CP0495258
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| Compound Name |
(2R)-2-[[(2R)-2-[[2-[[(4R,7S,10S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,10-dibenzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C47H64N14O10S2
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| Molecular Weight |
1049.251
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C47H64N14O10S2/c48-31(21-29-15-17-30(62)18-16-29)39(64)60-37-26-73-72-25-36(61-43(68)35(23-28-11-5-2-6-12-28)58-42(67)34(59-44(37)69)22-27-9-3-1-4-10-27)40(65)55-24-38(63)56-32(13-7-19-53-46(49)50)41(66)57-33(45(70)71)14-8-20-54-47(51)52/h1-6,9-12,15-18,31-37,62H,7-8,13-14,19-26,48H2,(H,55,65)(H,56,63)(H,57,66)(H,58,67)(H,59,69)(H,60,64)(H,61,68)(H,70,71)(H4,49,50,53)(H4,51,52,54)/t31-,32+,33+,34-,35-,36-,37-/m0/s1
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| InChIKey |
GTWSRCWNGGJTNL-SSYIFFNYSA-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