General Information of the Compound
| Compound ID |
CP0957087
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-21-benzyl-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-18,18-dimethyl-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazadocosan-22-oic acid
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| Formula |
C50H80N14O11
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| Molecular Weight |
1053.277
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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)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C50H80N14O11/c1-8-9-17-32(51)46(72)64-21-14-19-38(64)44(70)59-34(22-28(2)3)41(67)58-35(24-31-25-54-27-56-31)42(68)60-37(26-65)43(69)57-33(18-13-20-55-49(52)53)40(66)62-39(29(4)5)45(71)63-50(6,7)48(75)61-36(47(73)74)23-30-15-11-10-12-16-30/h10-12,15-16,25,27-29,32-39,65H,8-9,13-14,17-24,26,51H2,1-7H3,(H,54,56)(H,57,69)(H,58,67)(H,59,70)(H,60,68)(H,61,75)(H,62,66)(H,63,71)(H,73,74)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
OOMPSAASMRFHFC-FDISYFBBSA-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