General Information of the Compound
| Compound ID |
CP0501371
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| Compound Name |
(3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-4-amino-2-((2S,3S)-2-amino-3-methylpentanamido)-4-oxobutanoyl)pyrrolidin-2-yl)-3-(4-aminobutyl)-9,15-bis(3-guanidinopropyl)-6,18-bis(4-hydroxybenzyl)-12-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid
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| Structure |
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| Formula |
C57H91N17O13
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| Molecular Weight |
1222.461
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C57H91N17O13/c1-5-32(4)46(60)53(84)72-42(30-45(59)77)54(85)74-26-10-14-44(74)52(83)69-37(11-6-7-23-58)47(78)71-41(28-33-15-19-35(75)20-16-33)51(82)68-38(12-8-24-65-56(61)62)48(79)70-40(27-31(2)3)50(81)67-39(13-9-25-66-57(63)64)49(80)73-43(55(86)87)29-34-17-21-36(76)22-18-34/h15-22,31-32,37-44,46,75-76H,5-14,23-30,58,60H2,1-4H3,(H2,59,77)(H,67,81)(H,68,82)(H,69,83)(H,70,79)(H,71,78)(H,72,84)(H,73,80)(H,86,87)(H4,61,62,65)(H4,63,64,66)/t32-,37-,38-,39-,40-,41-,42-,43-,44-,46-/m0/s1
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| InChIKey |
YTUIMLMBFRHNIB-UMGAQBNVSA-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