General Information of the Compound
| Compound ID |
CP0960932
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| Compound Name |
(R)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)-2-benzylpyrrolidine-2-carboxylic acid
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| Formula |
C63H93N15O12
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| Molecular Weight |
1252.53
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C63H93N15O12/c1-6-7-22-43(64)58(86)76-28-15-24-49(76)56(84)72-45(31-38(2)3)53(81)71-46(33-42-35-67-37-69-42)54(82)74-48(36-79)55(83)70-44(23-14-27-68-62(65)66)52(80)75-51(39(4)5)60(88)77-29-16-25-50(77)57(85)73-47(32-40-18-10-8-11-19-40)59(87)78-30-17-26-63(78,61(89)90)34-41-20-12-9-13-21-41/h8-13,18-21,35,37-39,43-51,79H,6-7,14-17,22-34,36,64H2,1-5H3,(H,67,69)(H,70,83)(H,71,81)(H,72,84)(H,73,85)(H,74,82)(H,75,80)(H,89,90)(H4,65,66,68)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,63+/m0/s1
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| InChIKey |
IOIHTWCIBQKYLT-VYJQACJWSA-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