General Information of the Compound
| Compound ID |
CP0910677
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| Compound Name |
(S)-2-((R)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-3-(naphthalen-1-yl)propanamido)-3-phenylpropanoic acid
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| Formula |
C78H114N22O16
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| Molecular Weight |
1615.908
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C78H114N22O16/c1-4-5-24-52(66(105)95-57(39-48-22-13-21-47-20-9-10-23-50(47)48)70(109)97-59(76(115)116)38-46-18-7-6-8-19-46)91-73(112)61-28-16-35-99(61)64(103)42-87-65(104)51(25-11-12-32-79)90-71(110)58(40-49-41-84-44-88-49)96-72(111)60(43-101)98-69(108)56(37-45(2)3)94-67(106)53(26-14-33-85-77(80)81)92-74(113)62-29-17-36-100(62)75(114)55(27-15-34-86-78(82)83)93-68(107)54-30-31-63(102)89-54/h6-10,13,18-23,41,44-45,51-62,101H,4-5,11-12,14-17,24-40,42-43,79H2,1-3H3,(H,84,88)(H,87,104)(H,89,102)(H,90,110)(H,91,112)(H,92,113)(H,93,107)(H,94,106)(H,95,105)(H,96,111)(H,97,109)(H,98,108)(H,115,116)(H4,80,81,85)(H4,82,83,86)/t51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-/m0/s1
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| InChIKey |
XNRQRGITNMKWKU-XRYFJGBWSA-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