B 4310
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Basic information
- CAS
103412-40-4- Standard SMILES
NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)C(CCN=C(N)N)[C@](C(=O)O)(C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)N(C(=O)[C@@H](N)Cc1cccs1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cccs1- InChIKey
BAPXVPGXAHEAKB-BYZYXFGASA-N- Molecular formula
- C62H95N19O14S2
- Average molar mass
- 1,394.7 g/mol
- Monoisotopic mass
- 1,393.67473113
Overview
bradykinin inhibitor
Names & identifiers
- Preferred name
- B 4310
- IUPAC
- (2R)-3-[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid
- English name
- LYS-LYS-(HYP3,BETA-(2-THIENYL)-ALA5,8,D-PHE7)-BRADYKININ
- Molecular formula
- C62H95N19O14S2
- Molecular weight
- 1394.67
Names & synonyms
B 4310Lys-lys-3-hyp-5,8-(thi-ala)-7-phe-Bradykinin, lys-lys-3-hyp-5,8-thi-7-phe-B-4310Bradykinin, lys-lys-hyp(3)-(thi-ala)(5,8)-phe(7)-L-Arginine, N2-(N-(N-(N-(N-(N-(trans-4-hydroxy-1-(1-(N2-(N2-L-lysyl-L-lysyl)-L-arginyl)-L-prolyl)-L-prolyl)glycyl)-3-(2-thienyl)-L-alanyl)-L-seryl)-D-phenylalanyl)-3-(2-thienyl)-L-alanyl)-Lysyl-lysyl-3-(hydroxyprolyl)-5,8-thienyl-7-phenylalanine-bradykininRefChem:116184103412-40-4Bradykinin, lysyl-lysyl-hydroxyproly(3)-(thienylalanyl)(5,8)-phenylalanyl(7)-LYS-LYS-(HYP3,B-(2-THIENYL)-ALA58,D-PHELYS-LYS-[HYP3, THI5,8, D-PHE7]BRADYKININ
Show more names
LYS-LYS-ARG-PRO-HYP-GLY-THI-SER-D-PHE-THI-ARGLYS-LYS-(HYP3,3-ALA(2-THIENYL)5,8,D-PHE7)-BRADYKININLys-Lys-(Hyp3,β-(2-thienyl)-Ala5,8,D-Phe7)-BradykininLys-Lys-(Hyp3,b-(2-thienyl)-Ala5·8,D-Phe7)-Bradykinin
Properties
Computed structural propertiesFilling in
- XLogP
- -7.4
- Topological polar surface area
- 643 Ų
- Hydrogen bond donors
- 18
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 42
- Heavy atoms
- 97
- Formal charge
- 0
- Complexity
- 2,730
Physicochemical properties
- Density
- 1.518 · 1.518±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 3.275 · 3.275±0.10(predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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