General Information of the Compound
| Compound ID |
CP0527810
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H69N11O9
|
||||||||||||||||||
| Molecular Weight |
884.093
|
||||||||||||||||||
| 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](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H69N11O9/c1-24(2)21-31(37(57)48-26(5)35(55)50-30(42(62)63)15-10-18-47-43(45)46)51-38(58)34-17-12-20-54(34)41(61)32(22-25(3)4)52-39(59)33-16-11-19-53(33)40(60)27(6)49-36(56)29(44)23-28-13-8-7-9-14-28/h7-9,13-14,24-27,29-34H,10-12,15-23,44H2,1-6H3,(H,48,57)(H,49,56)(H,50,55)(H,51,58)(H,52,59)(H,62,63)(H4,45,46,47)/t26-,27+,29+,30+,31+,32+,33+,34+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LDJTYBMZDFFZQK-NKYAFPQCSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01792, C3a anaphylatoxin chemotactic receptor
Protein ID: PT02772, C5a anaphylatoxin chemotactic receptor 1