Lys-(Des-Arg9,Leu8)-Bradykinin
PubChem CID: 5310951
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 71800-37-8, Lys-(Des-Arg9,Leu8)-Bradykinin, (DES-ARG10,LEU9)-KALLIDIN, CHEMBL384721, (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid, Lys-(Des-Arg9,Leu8)-Bradykinin trifluoroacetate salt, des-Arg10-Leu9-Kallidin, Lys-[Leu...8...][des-Arg...9...]Bradykinin, GTPL3826, Lys-(des-Arg9, Leu8)-Bradykinin trifluoroacetate salt, [3H]Lys-[Leu8][des-Arg9]BK, HY-P4676, [3H]-Lys-[Leu8][des-Arg9]BK, BDBM50233905, [3H]-Lys-[Leu8][des-Arg9]-bradykinin, DA-75216, FL108717, CS-0655859, [Leu8]des-Arg10-Kallidin (Lys-[Leu8]des-Arg9-Bradykinin), H-Lys-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Leu-OH, H-KRPPGFSPL-OH, Lys-(des-Arg9, Leu8)-Bradykinin trifluoroacetate salt, >=95% |
|---|---|
| Topological Polar Surface Area | 380.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT6127 |
| Xlogp | -4.1 |
| Molecular Formula | C47H75N13O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGTPZUQKOYEAOH-MDKUUQCZSA-N |
| Fcsp3 | 0.6595744680851063 |
| Logs | -2.352 |
| Rotatable Bond Count | 27.0 |
| Logd | -1.584 |
| Compound Name | Lys-(Des-Arg9,Leu8)-Bradykinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 997.571 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 997.571 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 998.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3712566112676 |
| Inchi | InChI=1S/C47H75N13O11/c1-28(2)24-33(46(70)71)56-42(66)36-17-10-21-58(36)44(68)34(27-61)57-40(64)32(25-29-12-4-3-5-13-29)54-38(62)26-53-41(65)35-16-9-22-59(35)45(69)37-18-11-23-60(37)43(67)31(15-8-20-52-47(50)51)55-39(63)30(49)14-6-7-19-48/h3-5,12-13,28,30-37,61H,6-11,14-27,48-49H2,1-2H3,(H,53,65)(H,54,62)(H,55,63)(H,56,66)(H,57,64)(H,70,71)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1 |
| Smiles | CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients