General Information of the Compound
| Compound ID |
CP0546789
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| Compound Name |
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C41H69N13O8
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| Molecular Weight |
872.086
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C41H69N13O8/c1-23(2)21-31(38(60)50-25(4)35(57)48-24(3)34(56)49-26(5)36(58)51-29(33(44)55)16-11-19-47-41(45)46)53-39(61)32-17-12-20-54(32)40(62)30(15-9-10-18-42)52-37(59)28(43)22-27-13-7-6-8-14-27/h6-8,13-14,23-26,28-32H,9-12,15-22,42-43H2,1-5H3,(H2,44,55)(H,48,57)(H,49,56)(H,50,60)(H,51,58)(H,52,59)(H,53,61)(H4,45,46,47)/t24-,25-,26+,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
ROOVUFMRYFBYQY-QOBDIHAISA-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
Protein ID: PT01792, C3a anaphylatoxin chemotactic receptor
Protein ID: PT02772, C5a anaphylatoxin chemotactic receptor 1