General Information of the Compound
| Compound ID |
CP0910680
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| Compound Name |
(R)-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-(3,5-dicyclopentyl-4-hydroxyphenyl)propanoic acid
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| Formula |
C88H130N22O17
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| Molecular Weight |
1768.145
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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](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
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| InChI |
InChI=1S/C88H130N22O17/c1-4-5-27-61(76(116)105-66(44-55-25-14-24-52-19-10-11-26-57(52)55)80(120)107-68(86(126)127)43-51-41-58(53-20-6-7-21-53)74(114)59(42-51)54-22-8-9-23-54)101-83(123)70-31-17-38-109(70)73(113)47-97-75(115)60(28-12-13-35-89)100-81(121)67(45-56-46-94-49-98-56)106-82(122)69(48-111)108-79(119)65(40-50(2)3)104-77(117)62(29-15-36-95-87(90)91)102-84(124)71-32-18-39-110(71)85(125)64(30-16-37-96-88(92)93)103-78(118)63-33-34-72(112)99-63/h10-11,14,19,24-26,41-42,46,49-50,53-54,60-71,111,114H,4-9,12-13,15-18,20-23,27-40,43-45,47-48,89H2,1-3H3,(H,94,98)(H,97,115)(H,99,112)(H,100,121)(H,101,123)(H,102,124)(H,103,118)(H,104,117)(H,105,116)(H,106,122)(H,107,120)(H,108,119)(H,126,127)(H4,90,91,95)(H4,92,93,96)/t60-,61-,62-,63-,64-,65-,66+,67-,68+,69-,70-,71-/m0/s1
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| InChIKey |
AHWNMARLHXMGNP-ZLSHCLCNSA-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