General Information of the Compound
| Compound ID |
CP0447768
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| Compound Name |
2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-propyl-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
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| Structure |
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| Formula |
C30H55N11O8
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| Molecular Weight |
697.839
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| Canonical SMILES |
CCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCNC1=O
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| InChI |
InChI=1S/C30H55N11O8/c1-2-8-18-25(45)35-16-12-23(42)37-19(9-3-5-13-31)26(46)41-22(17-24(43)44)29(49)40-20(10-4-6-14-32)27(47)39-21(28(48)38-18)11-7-15-36-30(33)34/h18-22H,2-17,31-32H2,1H3,(H,35,45)(H,37,42)(H,38,48)(H,39,47)(H,40,49)(H,41,46)(H,43,44)(H4,33,34,36)/t18-,19-,20-,21-,22-/m0/s1
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| InChIKey |
YSBGHFSYJYINQZ-YFNVTMOMSA-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