General Information of the Compound
| Compound ID |
CP0955248
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| Compound Name |
(S)-4-((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)pentanoic acid
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| Formula |
C47H80N14O11
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| Molecular Weight |
1017.244
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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)CCC(=O)O)C(C)C
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| InChI |
InChI=1S/C47H80N14O11/c1-7-8-12-30(48)45(71)60-19-10-15-36(60)44(70)57-32(21-26(2)3)40(66)56-33(22-29-23-51-25-53-29)41(67)58-34(24-62)42(68)55-31(13-9-18-52-47(49)50)39(65)59-38(27(4)5)46(72)61-20-11-14-35(61)43(69)54-28(6)16-17-37(63)64/h23,25-28,30-36,38,62H,7-22,24,48H2,1-6H3,(H,51,53)(H,54,69)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,65)(H,63,64)(H4,49,50,52)/t28-,30-,31-,32-,33-,34-,35-,36-,38-/m0/s1
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| InChIKey |
DOQMLYNDGOHNJK-JDLGIDGDSA-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