General Information of the Compound
| Compound ID |
CP0962723
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| Compound Name |
(S)-2-((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-phenylpropanamido)propanoic acid
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| Formula |
C54H85N15O12
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| Molecular Weight |
1136.367
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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)N[C@@H](C)C(=O)O)C(C)C
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| InChI |
InChI=1S/C54H85N15O12/c1-7-8-17-35(55)51(78)68-22-13-19-41(68)49(76)64-37(24-30(2)3)46(73)63-39(26-34-27-58-29-60-34)47(74)66-40(28-70)48(75)62-36(18-12-21-59-54(56)57)44(71)67-43(31(4)5)52(79)69-23-14-20-42(69)50(77)65-38(25-33-15-10-9-11-16-33)45(72)61-32(6)53(80)81/h9-11,15-16,27,29-32,35-43,70H,7-8,12-14,17-26,28,55H2,1-6H3,(H,58,60)(H,61,72)(H,62,75)(H,63,73)(H,64,76)(H,65,77)(H,66,74)(H,67,71)(H,80,81)(H4,56,57,59)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
LRPLPDZEHADDNQ-KXPJEIABSA-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