General Information of the Compound
| Compound ID |
CP0956056
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| Compound Name |
(S)-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)propanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C50H83N15O12
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| Molecular Weight |
1086.307
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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](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C50H83N15O12/c1-7-8-13-31(51)47(74)63-19-10-16-37(63)45(72)60-33(22-27(2)3)41(68)59-34(23-30-24-54-26-56-30)42(69)61-35(25-66)43(70)58-32(14-9-18-55-50(52)53)40(67)62-39(28(4)5)48(75)64-20-11-15-36(64)44(71)57-29(6)46(73)65-21-12-17-38(65)49(76)77/h24,26-29,31-39,66H,7-23,25,51H2,1-6H3,(H,54,56)(H,57,71)(H,58,70)(H,59,68)(H,60,72)(H,61,69)(H,62,67)(H,76,77)(H4,52,53,55)/t29-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
KARFNZQOMITTFV-NXCVNOGKSA-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