General Information of the Compound
| Compound ID |
CP0876481
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25R)-13-(2-amino-2-oxoethyl)-25-((S)-2-((S)-2-((2S,3R)-2-amino-3-hydroxybutanamido)propanamido)-3-(4-hydroxyphenyl)propanamido)-N-((S)-1-((S)-1-((S)-1-amino-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-7,16,19-tribenzyl-22-(3-guanidinopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-4-carboxamide
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| Structure |
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| Formula |
C80H108N22O18S2
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| Molecular Weight |
1730.014
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
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| InChI |
InChI=1S/C80H108N22O18S2/c1-42(66(108)93-53(65(83)107)22-14-32-88-79(84)85)90-70(112)55(37-49-24-28-51(104)29-25-49)99-77(119)62-41-122-121-40-61(101-75(117)57(38-50-26-30-52(105)31-27-50)96-68(110)44(3)92-78(120)64(82)45(4)103)76(118)94-54(23-15-33-89-80(86)87)69(111)97-58(35-47-18-10-6-11-19-47)72(114)98-59(36-48-20-12-7-13-21-48)73(115)100-60(39-63(81)106)71(113)91-43(2)67(109)95-56(74(116)102-62)34-46-16-8-5-9-17-46/h5-13,16-21,24-31,42-45,53-62,64,103-105H,14-15,22-23,32-41,82H2,1-4H3,(H2,81,106)(H2,83,107)(H,90,112)(H,91,113)(H,92,120)(H,93,108)(H,94,118)(H,95,109)(H,96,110)(H,97,111)(H,98,114)(H,99,119)(H,100,115)(H,101,117)(H,102,116)(H4,84,85,88)(H4,86,87,89)/t42-,43-,44-,45+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-/m0/s1
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| InChIKey |
LEINZPSRJVPKBF-BYOCBYEMSA-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