General Information of the Compound
| Compound ID |
CP0944658
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| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-1-((S)-pyrrolidin-2-yl)-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C50H76N14O11
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| Molecular Weight |
1049.245
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)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@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C50H76N14O11/c1-28(2)22-34(58-41(66)32-14-8-18-54-32)43(68)59-35(24-31-25-53-27-56-31)44(69)61-37(26-65)45(70)57-33(15-9-19-55-50(51)52)42(67)62-40(29(3)4)48(73)63-20-10-16-38(63)46(71)60-36(23-30-12-6-5-7-13-30)47(72)64-21-11-17-39(64)49(74)75/h5-7,12-13,25,27-29,32-40,54,65H,8-11,14-24,26H2,1-4H3,(H,53,56)(H,57,70)(H,58,66)(H,59,68)(H,60,71)(H,61,69)(H,62,67)(H,74,75)(H4,51,52,55)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
WMGJOORDFVQKJF-LCQMPJFHSA-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