General Information of the Compound
| Compound ID |
CP0559489
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C40H72N12O9
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| Molecular Weight |
865.091
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C40H72N12O9/c1-22(2)20-28(34(55)46-25(6)33(54)48-27(39(60)61)13-9-17-45-40(43)44)49-35(56)30-14-11-19-52(30)38(59)29(21-23(3)4)50-36(57)31-15-10-18-51(31)37(58)26(12-7-8-16-41)47-32(53)24(5)42/h22-31H,7-21,41-42H2,1-6H3,(H,46,55)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,60,61)(H4,43,44,45)/t24-,25+,26-,27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
PJEWAUHKNFUYAI-TUSWLNAQSA-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